Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 767O73WB8X
EPA CompTox DTXSID5058195

Structure

InChI Key GMAUQNJOSOMMHI-JXAWBTAJSA-N
Smiles O=C(OCC)CCN(SN(C(=O)ON=C(/SC)C)C)Cc1ccccc1
InChI
InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N3O4S2
Molecular Weight 399.13
AlogP 3.77
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 71.44
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 83130-01-2
NORMAN SUSDAT
FDA SRS 767O73WB8X
PubChem 9576091
ChemSpider 7850539.0