5-ethoxy-N,2-dimethyl-1,3-oxazole-4-carbothioamide

• ChemBase ID: 804429
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: o1c(nc(c1OCC)C(=S)NC)C
• Canonical SMILES: CCOc1oc(nc1C(=S)NC)C
• InChI: InChI=1S/C8H12N2O2S/c1-4-11-8-6(7(13)9-3)10-5(2)12-8/h4H2,1-3H3,(H,9,13)
• InChIKey: IAZNZIQNOCQLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-N,2-dimethyl-1,3-oxazole-4-carbothioamide
• IUPAC Traditional name: 5-ethoxy-N,2-dimethyl-1,3-oxazole-4-carbothioamide
• Synonyms: 5-ETHOXY-N,2-DIMETHYLOXAZOLE-4-CARBOTHIOAMIDE

Database IDs

• CAS Number: 128269-81-8

CALCULATED PROPERTIES

• Molar Refractivity: 53.2672 cm^3
• Polarizability: 20.516193 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.797424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67666566
• LogD (pH = 7.4): 0.67665046
• Log P: 0.6766659

PROPERTIES

Product Information

• Purity: 98%