Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20873591

Structure

InChI Key MXSAOUYLOGZLEQ-UHFFFAOYSA-N
Smiles O=C1NC(=S)N=C(N)C1
InChI
InChI=1/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H2,(H3,5,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5N3OS
Molecular Weight 143.02
AlogP 0.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Polar Surface Area 68.8
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1004-40-6
NORMAN SUSDAT