Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4224
- Core Entity Id
- 7882
- Source Entity Count
- 1
- Preferred Name
- Butenylisothiocyanate
- Name En
- Pubchem Id
- 6439701
- Smiles Canonical
- C=CCCN=C=S
- Molecular Formula
- C5H7NS
- Molecular Weight
- 113.1850
- Inchikey
- SKIHGKNFJKJXPX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2
- Isomeric Smiles
- C=CCCN=C=S
- Cas Id
- 3386-97-8
- Ob Score
- 66.5457
- Mol Logp
- 1.6653
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.2350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butenylisothiocyanate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Butenyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Butenyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Butenyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-butenyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-butenyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butenylisothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butenylisothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butenylisothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butenylisothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butenylisothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1E)-1-ISOTHIOCYANATOBUT-1-ENE
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-isothiocyanatobut-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-isothiocyanatobut-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-isothiocyanatobut-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Butene, 4-isothiocyanato-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butene, 4-isothiocyanato-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Butene, 4-isothiocyanato-
Role
alias
Source
TCMBank
Preferred
No
Name
13O98H1EW1
Role
alias
Source
itcmdb_public
Preferred
No
Name
13O98H1EW1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-1-yl Isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-1-yl Isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-butenyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
3386-97-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3386-97-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3386-97-8
Role
alias
Source
TCMBank
Preferred
No
Name
34424-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
34424-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
34424-44-7
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isothiocyanato-1-butene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isothiocyanato-1-butene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-isothiocyanatobut-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-isothiocyanatobut-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
4-isothiocyanatobut-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O5S8A
Role
alias
Source
TCMBank
Preferred
No
Name
Butene,1-isothiocyanato- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butene,1-isothiocyanato- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Butenyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
Butenyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butenyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butenyl isothiocyanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butenyl isothiocyanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Butenylisothiocyanat
Role
alias
Source
HERB_v2
Preferred
No
Name
Butenylisothiocyanat
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butenylisothiocyanat
Role
alias
Source
TCMBank
Preferred
No
Name
Butenylisothiocyanat [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Butenylisothiocyanat [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butenylisothiocyanat [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2251722
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2251722
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2251722
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 222-209-8
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic Acid 3-Buten-1-yl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic Acid 3-Buten-1-yl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isothiocyanic acid, 3-butenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic acid, 3-butenyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic acid, 3-butenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isothiocyanic acid, butenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic acid, butenyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Isothiocyanic acid, butenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-86393
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-13O98H1EW1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-13O98H1EW1
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02556931
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-but-1-enyl]imino-thioxo-methane
Role
alias
Source
TCMBank
Preferred
No
Name
but-3-enylimino-thioxo-methane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Butenyl Isothiocyanate(1E)-1-ISOTHIOCYANATOBUT-1-ENE(E)-1-isothiocyanatobut-1-ene1-Butene, 4-isothiocyanato-13O98H1EW13-Buten-1-yl Isothiocyanate3386-97-834424-44-74-Isothiocyanato-1-butene4-isothiocyanatobut-1-eneAC1O5S8AButene,1-isothiocyanato- (9CI)Butenyl isothiocyanateButenyl isothiocyanic acidButenylisothiocyanatButenylisothiocyanat [German]CHEMBL2251722EINECS 222-209-8Isothiocyanic Acid 3-Buten-1-yl EsterIsothiocyanic acid, 3-butenyl esterIsothiocyanic acid, butenyl esterLS-86393UNII-13O98H1EW1ZINC02556931[(E)-but-1-enyl]imino-thioxo-methanebut-3-enylimino-thioxo-methane
Cross References
Trusted external identifiers retained for this final record.
Cas
3386-97-834424-44-7
Herb
HBIN008351HBIN019090
Npass
NPC163528NPC27723
Tcmid
2782
Tcmsp
MOL001741MOL003928
Sym Map
SMIT01117SMIT05929
Pub Chem
643970176922
Tcmbank
TCMBANKIN014541TCMBANKIN026554
Etcm Ingredient
3-Butenyl isothiocyanateButenylisothiocyanate
Itcmdb Generated
ITX-INGREDIENT-5833EB80AEF6ITX-INGREDIENT-CADA78572E3F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+
Mol Wt
113.185
Cas Id
3386-97-8
Smiles
C=CCCN=C=SCCC=CN=C=S
Mol Log P
1.66532.0129
Version
v1,v2
In Ch Ikey
SKIHGKNFJKJXPX-UHFFFAOYSA-NXDDPFUCCKIMFOG-ONEGZZNKSA-N
Ob Score
66.545766.5457003466.54666.9206267966.92062766.921
Suppress
0
Num Hdonors
0
Drug Likeness
0.2350.394
Num Hacceptors
2
Isomeric Smiles
C=CCCN=C=SCC/C=C/N=C=S
Molecule Weight
113.2
Canonical Smiles
C=CCCN=C=SCCC=CN=C=S
Herb Alias Names
3386-97-84-isothiocyanatobut-1-eneIsothiocyanic Acid 3-Buten-1-yl Ester1-Butene, 4-isothiocyanato-3-Buten-1-yl IsothiocyanateIsothiocyanic acid, 3-butenyl ester4-Isothiocyanato-1-buteneUNII-13O98H1EW113O98H1EW1
Molecular Weight
113.030
Molecular Weight
113.18113.18 g/mol
Molecule Formula
C5H7NS
Molecular Formula
C5H7NS
Molecular Formula
C5H7NS
Molecular Formula
C5H7NS
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.1880.205
Quantitative Estimate Of Drug Likeness（Qed）
0.2350.394