2-ETHYL-1H-IMIDAZOLE-4-CARBODITHIOIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80233879

Structure

InChI Key QLTXPYPAYKMBTK-UHFFFAOYSA-N
Smiles CCc1ncc([nH]1)C(=S)S
InChI
InChI=1S/C6H8N2S2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2S2
Molecular Weight 172.01
AlogP 1.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 28.68
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 84824-78-2
NORMAN SUSDAT
PubChem 3020152
ChemSpider 2287129.0
CONTENTS