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Record Information
HMDB Statusexpected
Creation Date2024-02-21 00:02:21 UTC
Update Date2025-03-21 18:07:12 UTC
HMDB IDHMDB0038444
Metabolite Identification
DeepMet IDDMID00067756
Name1-Isothiocyanato-3-phenylpropane
Frequency44.8
Structure
Chemical FormulaC10H11NS
Molecular Mass177.0612
SMILESS=C=NCCCc1ccccc1
InChI KeyGRUOGLPIAPZLHJ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassbenzenoids
Classbenzene and substituted derivatives
Subclass benzene and substituted derivatives
Direct Parent benzene and substituted derivatives
Geometric Descriptor aromatic homomonocyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • isothiocyanates
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aromatic homomonocyclic compound
  • isothiocyanate
  • monocyclic benzene moiety
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic 1,3-dipolar compound
  • organic nitrogen compound
  • organosulfur compound
  • propargyl-type 1,3-dipolar organic compound