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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 06:07:18 UTC
Update Date2025-03-24 16:40:23 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00931922
Frequency1.5
Structure
Chemical FormulaC7H7NS
Molecular Mass137.0299
SMILESS=C=NC1C=CC=CC1
InChI KeyRDQWMQYFRCNQBN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic homomonocyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • isothiocyanate
  • organonitrogen compound
  • aliphatic homomonocyclic compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic 1,3-dipolar compound
  • organic nitrogen compound
  • propargyl-type 1,3-dipolar organic compound