Summary

IMPPAT Phytochemical identifier: IMPHY016443

Phytochemical name: 4-Phenylbutyl isothiocyanate

Synonymous chemical names:
4-phenylbutyl isothiocyanate

External chemical identifiers:
CID:124881, ChEMBL:CHEMBL446473, ZINC:ZINC000002169273, SureChEMBL:SCHEMBL1526828, MolPort-000-146-935

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Chemical structure information

SMILES:
S=C=NCCCCc1ccccc1

InChI:
InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2

InChIKey:
CCBQOLFAKKAMLD-UHFFFAOYSA-N

DeepSMILES:
S=C=NCCCCcccccc6

Functional groups:
CN=C=S

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylbutylamines

NP-Likeness score: 0.324

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Covalent inhibitor information

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Chemical structure download