Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N64057402F
EPA CompTox DTXSID5058062

Structure

InChI Key SFNPDDSJBGRXLW-UITAMQMPSA-N
Smiles CNC(=O)ON=C(C)C(C)SC
InChI
InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14N2O2S1
Molecular Weight 190.08
AlogP 1.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 54.18
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 34681-10-2
NORMAN SUSDAT
FDA SRS N64057402F
PubChem 5368008
ChemSpider 4519434.0