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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 06:29:36 UTC
Update Date2025-03-24 17:50:36 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00985775
Frequency1.4
Structure
Chemical FormulaC6H12N2S
Molecular Mass144.0721
SMILESCCN(C)CCN=C=S
InChI KeyNNXBJIPMIIDXHN-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • trialkylamines
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • tertiary aliphatic amine
  • organic 1,3-dipolar compound
  • propargyl-type 1,3-dipolar organic compound
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic nitrogen compound
  • amine
  • tertiary amine