Summary

IMPPAT Phytochemical identifier: IMPHY017099

Phytochemical name: Cyclopentyl isothiocyanate

Synonymous chemical names:
cyclopentyl isothiocianate

External chemical identifiers:
CID:141792, ZINC:ZINC000000167186, SureChEMBL:SCHEMBL710256, MolPort-000-146-960

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Chemical structure information

SMILES:
S=C=NC1CCCC1

InChI:
InChI=1S/C6H9NS/c8-5-7-6-3-1-2-4-6/h6H,1-4H2

InChIKey:
PJOODZCPFADLCI-UHFFFAOYSA-N

DeepSMILES:
S=C=NCCCCC5

Functional groups:
CN=C=S

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.602

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Chemical structure download