Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003631

Phytochemical name: 3-(Methylthio)propyl isothiocyanate

Synonymous chemical names:
iberverin, 3-(methylthio)propyl isothiocyanate, 3-(methylthio)-propyl-isothiocyanate

External chemical identifiers:
CID:CID_62351, ChEMBL:CHEMBL3186484, ZINC:ZINC000001850039, FDASRS:YTT13BN94Z, SureChEMBL:SCHEMBL668271, MolPort-003-960-091

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Chemical structure information

SMILES:
CSCCCN=C=S

InChI:
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3

InChIKey:
LDKSCZJUIURGMW-UHFFFAOYSA-N

DeepSMILES:
CSCCCN=C=S

Functional groups:
CSC, CN=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP-Likeness score: 0.225

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Chemical structure download