Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004764

Phytochemical name: Butyl isothiocyanate

Synonymous chemical names:
butyl isothiocyanate, Butyl isothiocyanate, n-butyl isothiocyanate, i-butyl isothiocyanate

External chemical identifiers:
CID:CID_11613, ChEMBL:CHEMBL1814588, ChEBI:CHEBI:50534, ZINC:ZINC000001733350, FDASRS:4Y31800S6C, SureChEMBL:SCHEMBL152568, MolPort-000-147-023

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Chemical structure information

SMILES:
CCCCN=C=S

InChI:
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

InChIKey:
LIMQQADUEULBSO-UHFFFAOYSA-N

DeepSMILES:
CCCCN=C=S

Functional groups:
CN=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.66

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Chemical structure download