Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001046

Phytochemical name: Allyl isothiocyanate

Synonymous chemical names:
allylisothiocyanate, allyl-isothiocyanate, allyl isothiocyanate

External chemical identifiers:
CID:CID_5971, ChEMBL:CHEMBL233248, ChEBI:CHEBI:73224, ZINC:ZINC000001687017, FDASRS:BN34FX42G3, SureChEMBL:SCHEMBL41581, MolPort-001-769-093

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Chemical structure information

SMILES:
C=CCN=C=S

InChI:
InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

InChIKey:
ZOJBYZNEUISWFT-UHFFFAOYSA-N

DeepSMILES:
C=CCN=C=S

Functional groups:
C=CC, CN=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP-Likeness score: 0.2

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Chemical structure download