Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32954
- Core Entity Id
- 39821
- Source Entity Count
- 1
- Preferred Name
- Sec-butyl isothiocyanate
- Name En
- Pubchem Id
- 5399110
- Smiles Canonical
- CCC(C)N=C=S
- Molecular Formula
- C5H9NS
- Molecular Weight
- 115.2010
- Inchikey
- TUFJIDJGIQOYFY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
- Isomeric Smiles
- CCC(C)N=C=S
- Cas Id
- Ob Score
- Mol Logp
- 1.8877
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sec-Butyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sec-butyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sec-butyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sec-Butyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sec-butyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-isothiocyanatobutane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methylpropyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methylpropyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
126JI237AW
Role
alias
Source
HERB_v2
Preferred
No
Name
126JI237AW
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isothiocyanatobutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isothiocyanatobutane
Role
alias
Source
HERB_v2
Preferred
No
Name
4426-79-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4426-79-3
Role
alias
Source
HERB_v2
Preferred
No
Name
A826523
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUCKH
Role
alias
Source
TCMBank
Preferred
No
Name
Butane, 2-isothiocyanato-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane, 2-isothiocyanato-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3593576
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3593576
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic Acid sec-Butyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothiocyanic Acid sec-Butyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-126JI237AW component TUFJIDJGIQOYFY-RXMQYKEDSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB008778
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC167189
Role
alias
Source
TCMBank
Preferred
No
Name
[R,(?)]-2-Isothiocyanatobutane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-isothiocyanatobutane1-Methylpropyl isothiocyanate126JI237AW2-Butyl isothiocyanate2-Isothiocyanatobutane4426-79-3A826523AC1NUCKHButane, 2-isothiocyanato-CHEMBL3593576Isothiocyanic Acid sec-Butyl EsterUNII-126JI237AW component TUFJIDJGIQOYFY-RXMQYKEDSA-NZB008778ZINC167189[R,(?)]-2-Isothiocyanatobutane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043556
Npass
NPC264111
Tcmid
2799
Sym Map
SMIT14537
Pub Chem
539911078151
Tcmbank
TCMBANKIN035599
Etcm Ingredient
sec-Butyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-3B6B4442C747
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
Mol Wt
115.201
Smiles
CCC(C)N=C=S
Mol Log P
1.8877
Version
v1,v2
In Ch Ikey
TUFJIDJGIQOYFY-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.395
Num Hacceptors
2
Isomeric Smiles
CCC(C)N=C=S
Canonical Smiles
CCC(C)N=C=S
Herb Alias Names
4426-79-32-Isothiocyanatobutane2-Butyl isothiocyanateButane, 2-isothiocyanato-Isothiocyanic Acid sec-Butyl EsterIsothiocyanic acid, sec-butyl ester1-Methylpropyl isothiocyanateCHEMBL3593576126JI237AW
Molecular Weight
129.060
Molecular Weight
115.2 g/mol
Molecule Formula
C5H9NS
Molecular Formula
C6H11NS
Molecular Formula
C5H9NS
Molecular Formula
C5H9NS
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.877
Quantitative Estimate Of Drug Likeness（Qed）
0.418