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Record Information
HMDB Statusexpected
Creation Date2024-02-21 01:10:50 UTC
Update Date2025-03-21 19:06:01 UTC
HMDB IDHMDB0038435
Metabolite Identification
DeepMet IDDMID00229189
Name1-Isothiocyanato-4-methylpentane
Frequency9.4
Structure
Chemical FormulaC7H13NS
Molecular Mass143.0769
SMILESCC(C)CCCN=C=S
InChI KeyCZWUENKYXFGDIG-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganosulfur compounds
Classisothiocyanates
Subclass isothiocyanates
Direct Parent isothiocyanates
Geometric Descriptor aliphatic acyclic compounds
Alternative Parents
  • hydrocarbon derivatives
  • organonitrogen compounds
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
    • Substituents
  • aliphatic acyclic compound
  • isothiocyanate
  • organonitrogen compound
  • organopnictogen compound
  • hydrocarbon derivative
  • organic 1,3-dipolar compound
  • organic nitrogen compound
  • propargyl-type 1,3-dipolar organic compound