Summary

IMPPAT Phytochemical identifier: IMPHY016814

Phytochemical name: Pentyl isothiocyanate

Synonymous chemical names:
pentyl isothiocyanate

External chemical identifiers:
CID:69415, ChEMBL:CHEMBL1814589, ZINC:ZINC000001845901, FDASRS:KL6U8NL15R, SureChEMBL:SCHEMBL175645, MolPort-000-147-102

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Chemical structure information

SMILES:
CCCCCN=C=S

InChI:
InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3

InChIKey:
SGHJUJBYMSVAJY-UHFFFAOYSA-N

DeepSMILES:
CCCCCN=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: 0.819

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Chemical structure download