Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90883884

Structure

InChI Key HMYWZHOIHLAJTH-UHFFFAOYSA-N
Smiles O=C1NC(=S)C(N1)(C)CC
InChI
InChI=1/C6H10N2OS/c1-3-6(2)4(10)7-5(9)8-6/h3H2,1-2H3,(H2,7,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10N2OS
Molecular Weight 158.05
AlogP 1.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 44.95
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2672-85-7
NORMAN SUSDAT