Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00381245

Structure

InChI Key NTUFGOOFRWCMFU-UHFFFAOYSA-N
Smiles CC(=O)N1CCSC1C(=O)NN
InChI
InChI=1S/C6H11N3O2S/c1-4(10)9-2-3-12-6(9)5(11)8-7/h6H,2-3,7H2,1H3,(H,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N3O2S1
Molecular Weight 189.06
AlogP -0.26
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 78.92
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 175203-18-6
NORMAN SUSDAT
PubChem 2779033
ChemSpider 2059269.0