Summary

IMPPAT Phytochemical identifier: IMPHY008005

Phytochemical name: Isobutyl isothiocyanate

Synonymous chemical names:
isobutyl isothiocyanate, isobutylisothiocyanate

External chemical identifiers:
CID:68960, ChEMBL:CHEMBL3593941, ZINC:ZINC000001846032, FDASRS:A498ZC6Z4F, SureChEMBL:SCHEMBL841951, MolPort-000-146-101

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Chemical structure information

SMILES:
CC(CN=C=S)C

InChI:
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

InChIKey:
NSDDRJXKROCWRZ-UHFFFAOYSA-N

DeepSMILES:
CCCN=C=S))))C

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: Fatty alcohols

NP-Likeness score: 0.461

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Chemical structure download