Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 11Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29655
- Core Entity Id
- 36146
- Source Entity Count
- 1
- Preferred Name
- Phenyl isothiocyanate
- Name En
- Pubchem Id
- 7673
- Smiles Canonical
- C1=CC=C(C=C1)N=C=S
- Molecular Formula
- C7H5NS
- Molecular Weight
- 135.1910
- Inchikey
- QKFJKGMPGYROCL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
- Isomeric Smiles
- C1=CC=C(C=C1)N=C=S
- Cas Id
- 103-72-0
- Ob Score
- 67.6379
- Mol Logp
- 2.4209
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phenyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
0D58F84LSU
Role
alias
Source
TCMBank
Preferred
No
Name
1-Isothiocyanatobenzene
Role
alias
Source
TCMBank
Preferred
No
Name
103-72-0
Role
alias
Source
HERB_v2
Preferred
No
Name
103-72-0
Role
alias
Source
TCMBank
Preferred
No
Name
103-72-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
30342-EP2284157A1
Role
alias
Source
TCMBank
Preferred
No
Name
30342-EP2308858A1
Role
alias
Source
TCMBank
Preferred
No
Name
30342-EP2311464A1
Role
alias
Source
TCMBank
Preferred
No
Name
30342-EP2311816A1
Role
alias
Source
TCMBank
Preferred
No
Name
30342-EP2311817A1
Role
alias
Source
TCMBank
Preferred
No
Name
4-12-00-00867 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
71255-EP2295418A1
Role
alias
Source
TCMBank
Preferred
No
Name
71255-EP2308833A2
Role
alias
Source
TCMBank
Preferred
No
Name
A800790
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1PAO
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7EXX
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7EXY
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20ajx2
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-09310
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS BBS-00004438
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119287
Role
alias
Source
TCMBank
Preferred
No
Name
AM90356
Role
alias
Source
TCMBank
Preferred
No
Name
AN-24653
Role
alias
Source
TCMBank
Preferred
No
Name
AS04391
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027476
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-9412
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50073665
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0471392
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, isothiocyanato-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, isothiocyanato-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene-1-isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene-1-isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene-1-isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
C7H5NS
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-103-72-0
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3144
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:85103
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL309036
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-02152
Role
alias
Source
TCMBank
Preferred
No
Name
CS-B1640
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J2514
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1129
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21129
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75960
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0021129
Role
alias
Source
TCMBank
Preferred
No
Name
EDMAN'S REAGENT
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-138-1
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-17278
Role
alias
Source
TCMBank
Preferred
No
Name
F2121-0322
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0627519
Role
alias
Source
TCMBank
Preferred
No
Name
Fenylisothiokyanat
Role
alias
Source
TCMBank
Preferred
No
Name
Fenylisothiokyanat [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
I01-1988
Role
alias
Source
TCMBank
Preferred
No
Name
I0191
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanato-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanatobenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanatobenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isothiocyanic acid phenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic acid phenyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic acid phenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
J-523934
Role
alias
Source
TCMBank
Preferred
No
Name
J-801008
Role
alias
Source
TCMBank
Preferred
No
Name
J-802269
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000376
Role
alias
Source
TCMBank
Preferred
No
Name
KB-59552
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000V7I
Role
alias
Source
TCMBank
Preferred
No
Name
KSC492K1J
Role
alias
Source
TCMBank
Preferred
No
Name
LS-7649
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4369838098
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00004798
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-145-939
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00248931-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258680-01
Role
alias
Source
TCMBank
Preferred
No
Name
NE10354
Role
alias
Source
TCMBank
Preferred
No
Name
NSC5583
Role
alias
Source
TCMBank
Preferred
No
Name
OTAVA-BB 1055672
Role
alias
Source
TCMBank
Preferred
No
Name
PHENYL ISOTHIOCYANATE
Role
alias
Source
TCMBank
Preferred
No
Name
PITC
Role
alias
Source
itcmdb_public
Preferred
No
Name
PITC
Role
alias
Source
TCMBank
Preferred
No
Name
PITC
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenyl isothiocyanate solution
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate solution, 5% in heptane
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate solution, for protein sequence analysis, ~5% in heptane
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate, 97% 100g
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate, 99%, for protein sequencing
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate, Sigma Grade, 8.36 M, suitable for solid phase protein sequencing analysis, >=99% (GC), liquid
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate, for HPLC derivatization, the detection of alcohols and amines, >=99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate, for protein sequence analysis, >=99.5% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl isothiocyanate, reagent grade, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl mustard oil
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl sothocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl thioisocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylisothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylisothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylsenfoel
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylsenfoel
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylsenfoel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylsenfoel [German]
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem18702
Role
alias
Source
TCMBank
Preferred
No
Name
QKFJKGMPGYROCL-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
R522
Role
alias
Source
TCMBank
Preferred
No
Name
RP20215
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-000864
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040940
Role
alias
Source
TCMBank
Preferred
No
Name
SC-25756
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL20984
Role
alias
Source
TCMBank
Preferred
No
Name
ST50214555
Role
alias
Source
TCMBank
Preferred
No
Name
STL281854
Role
alias
Source
TCMBank
Preferred
No
Name
TIMTEC-BB SBB040940
Role
alias
Source
TCMBank
Preferred
No
Name
TR-000864
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0069149
Role
alias
Source
TCMBank
Preferred
No
Name
Thiocarbanil
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiocarbanil
Role
alias
Source
TCMBank
Preferred
No
Name
Thiocarbanil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tox21_201128
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0D58F84LSU
Role
alias
Source
TCMBank
Preferred
No
Name
USAF M-4
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: SCNR
Role
alias
Source
TCMBank
Preferred
No
Name
Ylothane
Role
alias
Source
TCMBank
Preferred
No
Name
ZB008168
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC164500
Role
alias
Source
TCMBank
Preferred
No
Name
benzene, isothiocyanato
Role
alias
Source
TCMBank
Preferred
No
Name
iso-thiocyana-tobenaene
Role
alias
Source
TCMBank
Preferred
No
Name
isothiocyanato-benzen
Role
alias
Source
TCMBank
Preferred
No
Name
isothiocynato benzene
Role
alias
Source
TCMBank
Preferred
No
Name
phenyisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
phenyl isothiocynate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0D58F84LSU1-Isothiocyanatobenzene103-72-030342-EP2284157A130342-EP2308858A130342-EP2311464A130342-EP2311816A130342-EP2311817A14-12-00-00867 (Beilstein Handbook Reference)71255-EP2295418A171255-EP2308833A2A800790AC1L1PAOAC1Q7EXXAC1Q7EXYACMC-20ajx2AI3-09310AKOS BBS-00004438AKOS000119287AM90356AN-24653AS04391BBL027476BB_SC-9412BDBM50073665BRN 0471392Benzene, isothiocyanato-Benzene-1-isothiocyanateC7H5NSCAS-103-72-0CCRIS 3144CHEBI:85103CHEMBL309036CJ-02152CS-B1640CTK3J2514DSSTox_CID_1129DSSTox_GSID_21129DSSTox_RID_75960DTXSID0021129EDMAN'S REAGENTEINECS 203-138-1EN300-17278F2121-0322FT-0627519FenylisothiokyanatFenylisothiokyanat [Czech]I01-1988I0191InChI=1/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5Isothiocyanato-benzeneIsothiocyanatobenzeneIsothiocyanic acid phenyl esterJ-523934J-801008J-802269Jsp000376KB-59552KS-00000V7IKSC492K1JLS-7649MCULE-4369838098MFCD00004798MolPort-000-145-939NCGC00248931-01NCGC00258680-01NE10354NSC5583OTAVA-BB 1055672PITCPhenyl isothiocyanate solutionPhenyl isothiocyanate solution, 5% in heptanePhenyl isothiocyanate solution, for protein sequence analysis, ~5% in heptanePhenyl isothiocyanate, 97% 100gPhenyl isothiocyanate, 99%, for protein sequencingPhenyl isothiocyanate, Sigma Grade, 8.36 M, suitable for solid phase protein sequencing analysis, >=99% (GC), liquidPhenyl isothiocyanate, for HPLC derivatization, the detection of alcohols and amines, >=99.0%Phenyl isothiocyanate, for protein sequence analysis, >=99.5% (GC)Phenyl isothiocyanate, reagent grade, 98%Phenyl mustard oilPhenyl sothocyanatePhenyl thioisocyanatePhenylisothiocyanatePhenylsenfoelPhenylsenfoel [German]PubChem18702QKFJKGMPGYROCL-UHFFFAOYSA-NR522RP20215RTR-000864SBB040940SC-25756SCHEMBL20984ST50214555STL281854TIMTEC-BB SBB040940TR-000864TRA0069149ThiocarbanilTox21_201128UNII-0D58F84LSUUSAF M-4WLN: SCNRYlothaneZB008168ZINC164500benzene, isothiocyanatoiso-thiocyana-tobenaeneisothiocyanato-benzenisothiocynato benzenephenyisothiocyanatephenyl isothiocynate
Cross References
Trusted external identifiers retained for this final record.
Cas
103-72-0
Herb
HBIN039522
Npass
NPC66775
Tcmid
17111
Tcmsp
MOL011427
Sym Map
SMIT01202
Tcm Id
23635
Pub Chem
7673
Tcmbank
TCMBANKIN025806
Etcm Ingredient
Phenyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-49FBC6BA8D01
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
Mol Wt
135.191
Cas Id
103-72-0
Smiles
C1=CC=C(C=C1)N=C=S
Mol Log P
2.4209
Version
v1,v2
In Ch Ikey
QKFJKGMPGYROCL-UHFFFAOYSA-N
Ob Score
67.63788267.6378820467.638
Suppress
0
Num Hdonors
0
Drug Likeness
0.425
Num Hacceptors
2
Isomeric Smiles
C1=CC=C(C=C1)N=C=S
Molecule Weight
149.23
Canonical Smiles
C1=CC=C(C=C1)N=C=S
Herb Alias Names
Isothiocyanatobenzene103-72-0PhenylisothiocyanateThiocarbanilBenzene, isothiocyanato-PITCBenzene-1-isothiocyanatePhenylsenfoelIsothiocyanic acid phenyl ester
Molecular Weight
149.030
Molecular Weight
135.19
Molecule Formula
C7H5NS
Molecular Formula
C8H7NS
Molecular Formula
C7H5NS
Molecular Formula
C7H5NS
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.617
Quantitative Estimate Of Drug Likeness（Qed）
0.464