Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30210291

Structure

InChI Key SVYDQUDPOZJXNM-UHFFFAOYSA-N
Smiles CN(C)Sc1nc(nc(SN(C)C)n1)N(C)C
InChI
InChI=1S/C9H18N6S2/c1-13(2)7-10-8(16-14(3)4)12-9(11-7)17-15(5)6/h1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18N6S2
Molecular Weight 274.1
AlogP 1.08
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 5.0
Polar Surface Area 48.39
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 61371-29-7
NORMAN SUSDAT
PubChem 6454174
ChemSpider 4956510.0