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Herb: 3Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4738
- Core Entity Id
- 8456
- Source Entity Count
- 1
- Preferred Name
- 3-methylthiopropyl
- Name En
- Pubchem Id
- 62351
- Smiles Canonical
- CSCCC/N=C/C=S
- Molecular Formula
- C5H9NS2
- Molecular Weight
- 147.2680
- Inchikey
- LDKSCZJUIURGMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
- Isomeric Smiles
- CSCCCN=C=S
- Cas Id
- 505-79-3
- Ob Score
- 67.0670
- Mol Logp
- 1.8423
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3420
- Polar Surface Area
- 69.7500
- Molecular Volume
- 131.0200
- Alogp
- 1.4510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylthiopropyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methylthiopropyl Isothiocyanate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methylthiopropyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Methylthiopropyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Methylthiopropyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methylthiopropyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methylthiopropyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Methylthiopropyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methylthiopropyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylthiopropyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylthiopropyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylthiopropyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
芥菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
India Mustard Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Isothiocyanato-3-(methylsulfanyl)propane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Isothiocyanato-3-(methylthio)-Propane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Isothiocyanato-3-(methylthio)propane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Isothiocyanato-3-(methylthio)propane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isothiocyanato-3-(methylthio)propane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-isothiocyanato-3-methylsulfanyl-propane
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Methylthio)propyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methylthio)propyl isothiocyanate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-(Methylthio)propyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Methylthio)propyl isothiocyanate, >=98%, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-(methylthio)propylisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylmercaptopropyl isothiocyanate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Methylmercaptopropyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylmercaptopropyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylmercaptopropyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylthiopropyl isothiocyanate, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylthiopropanisothiocyanate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-methylthiopropanisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
505-79-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
505-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
505-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
A828183
Role
alias
Source
TCMBank
Preferred
No
Name
A828183
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1WY7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1WY7
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-209knx
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-209knx
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120740
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120740
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-45414
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-45414
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-31051
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50104731
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50104731
Role
alias
Source
TCMBank
Preferred
No
Name
BP-12929
Role
alias
Source
TCMBank
Preferred
No
Name
BP-12929
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-505-79-3
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-505-79-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL3186484
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL3186484
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-30437
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-30437
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4J2815
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J2815
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_27132
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_27132
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_47132
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_47132
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_82139
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID3047132
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID3047132
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-020-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA 3312
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3312
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 3312
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3312
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0616194
Role
alias
Source
SymMap_v2
Preferred
No
Name
I09-1142
Role
alias
Source
TCMBank
Preferred
No
Name
I09-1142
Role
alias
Source
SymMap_v2
Preferred
No
Name
Iberverin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iberverin
Role
alias
Source
HERB_v2
Preferred
No
Name
Iberverin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Iberverin
Role
alias
Source
TCMBank
Preferred
No
Name
Ibervirin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ibervirin
Role
alias
Source
TCMBank
Preferred
No
Name
Ibervirin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ibervirin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic acid, 3-(methylthio)propyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic acid, 3-(methylthio)propyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isothiocyanic acid, 3-(methylthio)propyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic acid, 3-(methylthio)propyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-27647
Role
alias
Source
TCMBank
Preferred
No
Name
KB-27647
Role
alias
Source
SymMap_v2
Preferred
No
Name
LDKSCZJUIURGMW-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
LDKSCZJUIURGMW-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2964
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-2964
Role
alias
Source
TCMBank
Preferred
No
Name
M2027
Role
alias
Source
SymMap_v2
Preferred
No
Name
M2027
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00209521
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00256650-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00256650-01
Role
alias
Source
TCMBank
Preferred
No
Name
PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propane,1-isothiocyanato-3-(methylthio)-
Role
alias
Source
TCMBank
Preferred
No
Name
SBB066566
Role
alias
Source
TCMBank
Preferred
No
Name
SBB066566
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL668271
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-119796
Role
alias
Source
TCMBank
Preferred
No
Name
TC-119796
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA-0184764
Role
alias
Source
TCMBank
Preferred
No
Name
TRA-0184764
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_302609
Role
alias
Source
SymMap_v2
Preferred
No
Name
U302
Role
alias
Source
TCMBank
Preferred
No
Name
U302
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-YTT13BN94Z
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-YTT13BN94Z
Role
alias
Source
SymMap_v2
Preferred
No
Name
VZ35159
Role
alias
Source
TCMBank
Preferred
No
Name
VZ35159
Role
alias
Source
SymMap_v2
Preferred
No
Name
W-105949
Role
alias
Source
TCMBank
Preferred
No
Name
W-105949
Role
alias
Source
SymMap_v2
Preferred
No
Name
YTT13BN94Z
Role
alias
Source
TCMBank
Preferred
No
Name
YTT13BN94Z
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1850039
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1850039
Role
alias
Source
TCMBank
Preferred
No
Name
radish isothiocyanate
Role
alias
Source
SymMap_v2
Preferred
No
Name
radish isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methylthiopropyl Isothiocyanate芥菜JIE ZIIndia Mustard Seed1-Isothiocyanato-3-(methylsulfanyl)propane1-Isothiocyanato-3-(methylthio)-Propane1-Isothiocyanato-3-(methylthio)propane1-isothiocyanato-3-methylsulfanyl-propane3-(Methylthio)propyl isothiocyanate3-(Methylthio)propyl isothiocyanate, >=98%, FG3-(methylthio)propylisothiocyanate3-Methylmercaptopropyl isothiocyanate3-Methylthiopropyl isothiocyanate, >=98%, FG3-methylthiopropanisothiocyanate505-79-3A828183AC1L1WY7ACMC-209knxAKOS000120740AN-45414ANW-31051BDBM50104731BP-12929CAS-505-79-3CHEMBL3186484CJ-30437CTK4J2815DSSTox_CID_27132DSSTox_GSID_47132DSSTox_RID_82139DTXSID3047132EINECS 208-020-3FEMA 3312FEMA No. 3312FT-0616194I09-1142IberverinIbervirinIsothiocyanic acid, 3-(methylthio)propyl esterKB-27647LDKSCZJUIURGMW-UHFFFAOYSA-NLS-2964M2027MFCD00209521NCGC00256650-01PROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-Propane,1-isothiocyanato-3-(methylthio)-SBB066566SCHEMBL668271TC-119796TRA-0184764Tox21_302609U302UNII-YTT13BN94ZVZ35159W-105949YTT13BN94ZZINC1850039radish isothiocyanate
Cross References
Trusted external identifiers retained for this final record.
Cas
505-79-3
Herb
HBIN008970HBIN008971
Npass
NPC101354NPC172064
Tcmid
1475431683
Tcmsp
MOL013025
Sym Map
SMIT13731SMIT16724
Pub Chem
62351
Tcmbank
TCMBANKIN027579TCMBANKIN030464TCMBANKIN061942
Etcm Ingredient
3-Methylthiopropyl3-Methylthiopropyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-51C8658070B6ITX-INGREDIENT-99272AC4F08AITX-INGREDIENT-E42093864F8BITX-INGREDIENT-F058F53B033E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.75336
Jy
2.89176
Bic
0.88734
Cic
0.22222
Phi
8.20912
Sic
0.92989
Log D
1.42
Sc 0
9
Sc 1
8
Sc 2
7
Type
Other ingredients
Alog P
1.451
Chi 0
6.94974
Chi 1
4.41421
Chi 2
2.76776
In Ch I
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
Mol Wt
147.268
Pmi X
4.59248
Cas Id
505-79-3
Energy
0.56
Sc 3 C
0
Sc 3 P
6
Smiles
C([H])([H])([H])SC([H])([H])C([H])([H])C([H])([H])\N=C([H])\C([H])=SCSCCCN=C=S
Zagreb
30
Chi 3 C
0
Chi 3 P
1.7071
Chi V 0
7.17272
Chi V 1
4.70563
Chi V 2
2.79545
Kappa 1
9
Kappa 2
8
Kappa 3
8
Mol Log P
1.8423
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.615
Chi 3 Ch
0
Dipole X
1.24403
Dipole Y
0.26606
Dipole Z
0.00067
Iac Mean
1.54375
In Ch Ikey
LDKSCZJUIURGMW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
67.06767.06717293
Suppress
0
Tcm Name
芥子芥菜
Admet Bbb
0.115
Chi V 3 C
0
Chi V 3 P
1.62058
Es Sum D O
0
Es Sum T N
0
E Adj Equ
48.5042
E Adj Mag
53.303
Hba Count
1
Hbd Count
0
Iac Total
30.875
Jurs Rasa
0.95669
Jurs Rncg
0.49311
Jurs Rncs
7.44184
Jurs Rpcg
0.43691
Jurs Rpcs
12.5577
Jurs Rpsa
0.0433
Jurs Sasa
348.479
Jurs Tasa
333.387
Jurs Tpsa
15.0916
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
46.7306
Shadow Xz
41.2503
Shadow Yz
11.7999
Shadow Nu
3.86216
Tcm Name2
JIE ZI
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5872.mol2/TCM_database/2007_3d_all/14762.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.27216
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.029
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.10999
Kappa 2 Am
8.10999
Kappa 3 Am
8.10999
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.217
Es Sum Dss C
0
Es Sum S Ch3
2.1
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-178.928
Jurs Dpsa 3
23.2546
Jurs Fnsa 1
0.75672
Jurs Fnsa 2
-0.44844
Jurs Fnsa 3
-0.05946
Jurs Fpsa 1
0.24327
Jurs Fpsa 2
0.02212
Jurs Fpsa 3
0.00727
Jurs Pnsa 1
263.703
Jurs Pnsa 2
-156.269
Jurs Pnsa 3
-20.718
Jurs Ppsa 1
84.7757
Jurs Ppsa 3
2.53663
Jurs Wnsa 1
91.895
Jurs Wnsa 2
-54.4564
Jurs Wnsa 3
-7.21979
Jurs Wpsa 1
29.5425
Jurs Wpsa 3
0.88396
Num Pi Bonds
0
Tcm Name En
India Mustard Seed
Admet Psa 2 D
11.323
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.253
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.451
Admet Ext Ppb
-7.6487
Drug Likeness
0.342
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.32383
Shadow Xyfrac
0.73913
Shadow Xzfrac
0.82406
Shadow Yzfrac
0.72082
Strain Energy
0.96
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
161.033
Molecular Sasa
360.226
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9043
Shadow Ylength
4.54705
Shadow Zlength
3.60013
Admet Bbb Level
1
Isomeric Smiles
CSCCCN=C=S
Molecular Savol
331.342
Molecule Weight
147.29
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.17102
Admet Solubility
-1.314
Canonical Smiles
CSCCCN=C=S
Herb Alias Names
505-79-33-(Methylthio)propyl isothiocyanateIberverin3-Methylthiopropyl isothiocyanate1-Isothiocyanato-3-(methylthio)propaneIbervirinPROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-3-(methylthio)propylisothiocyanateIsothiocyanic acid, 3-(methylthio)propyl ester3-Methylmercaptopropyl isothiocyanate
Minimized Energy
-0.4
Molecular Weight
147.020161.030
Molecular Volume
131.02
Molecular Weight
147.3 g/mol161.288
Num Macro Chains
0
Molecular Formula
C5H9NS2C6H11NS2
Molecular Formula
C5H9NS2C6H11NS2
Molecular Formula
C5H9NS2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
116.363
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.049
Admet Ext Hepatotoxic
-2.50792
Admet Unknown Alog P98
0
Molecular Surface Area
193.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
69.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.323
Admet Ext Ppb Applicability#Md
12.8923
Fda Maximum Daily Dose (Fdamdd)
0.1390.213
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0713
Admet Ext Ppb Applicability#Mdpvalue
0.008051
Molecular Fractional Polar Surface Area
0.361
Admet Ext Hepatotoxic Applicability#Md
9.20954
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.019373
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.354684
Quantitative Estimate Of Drug Likeness（Qed）
0.3420.346