Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4609
- Core Entity Id
- 8313
- Source Entity Count
- 1
- Preferred Name
- 3-methylbutyl isothiocyanate
- Name En
- Pubchem Id
- 79086
- Smiles Canonical
- CC(C)CCN=C=S
- Molecular Formula
- C6H11NS
- Molecular Weight
- 129.2280
- Inchikey
- JATNWMBUDXLMEO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
- Isomeric Smiles
- CC(C)CCN=C=S
- Cas Id
- 628-03-5
- Ob Score
- 58.8420
- Mol Logp
- 2.1353
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methylbutyl Isothiocyanate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methylbutyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methylbutyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Methylbutyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methylbutyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylbutyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Isothiocyanato-3-methylbutane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Isothiocyanato-3-methylbutane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isothiocyanato-3-methylbutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
628-03-5
Role
alias
Source
TCMBank
Preferred
No
Name
628-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
628-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane, 1-isothiocyanato-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butane, 1-isothiocyanato-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Butane, 1-isothiocyanato-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00211876
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00211876
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA NO. 4423
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA NO. 4423
Role
alias
Source
itcmdb_public
Preferred
No
Name
HLP916O2C9
Role
alias
Source
HERB_v2
Preferred
No
Name
HLP916O2C9
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOPENTYL ISOTHIOCYANATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOPENTYL ISOTHIOCYANATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HLP916O2C9
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HLP916O2C9
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02528121
Role
alias
Source
TCMBank
Preferred
No
Name
isoamyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
isoamyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Isothiocyanato-3-methylbutane628-03-5Butane, 1-isothiocyanato-3-methyl-DTXSID00211876FEMA NO. 4423HLP916O2C9ISOPENTYL ISOTHIOCYANATEUNII-HLP916O2C9ZINC02528121isoamyl isothiocyanate
Cross References
Trusted external identifiers retained for this final record.
Cas
628-03-5
Herb
HBIN008919
Npass
NPC173003
Tcmsp
MOL013029
Sym Map
SMIT13735
Pub Chem
79086
Tcmbank
TCMBANKIN033548
Etcm Ingredient
3-Methylbutyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-82C70DBA6428
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
Mol Wt
129.228
Cas Id
628-03-5
Smiles
CC(C)CCN=C=S
Mol Log P
2.1353
Version
v1,v2
In Ch Ikey
JATNWMBUDXLMEO-UHFFFAOYSA-N
Ob Score
58.84258.8423487958.842349
Suppress
0
Num Hdonors
0
Drug Likeness
0.42
Num Hacceptors
2
Isomeric Smiles
CC(C)CCN=C=S
Molecule Weight
129.25
Canonical Smiles
CC(C)CCN=C=S
Herb Alias Names
1-Isothiocyanato-3-methylbutane628-03-5isoamyl isothiocyanateButane, 1-isothiocyanato-3-methyl-UNII-HLP916O2C9HLP916O2C9ISOPENTYL ISOTHIOCYANATEFEMA NO. 4423DTXSID00211876
Molecular Weight
129.060
Molecular Weight
129.22
Molecular Formula
C6H11NS
Molecular Formula
C6H11NS
Molecular Formula
C6H11NS
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.190
Quantitative Estimate Of Drug Likeness（Qed）
0.420