5-ethoxy-2-phenyl-1,3-oxazole-4-carbothioamide

• ChemBase ID: 804432
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: o1c(nc(c1OCC)C(=S)N)c1ccccc1
• Canonical SMILES: CCOc1oc(nc1C(=S)N)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-2-15-12-9(10(13)17)14-11(16-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,17)
• InChIKey: DHJOPXLDKYOMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-phenyl-1,3-oxazole-4-carbothioamide
• IUPAC Traditional name: 5-ethoxy-2-phenyl-1,3-oxazole-4-carbothioamide
• Synonyms: 5-ETHOXY-2-PHENYLOXAZOLE-4-CARBOTHIOAMIDE

Database IDs

• CAS Number: 128242-93-3

CALCULATED PROPERTIES

• Acid pKa: 11.724677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3546956
• LogD (pH = 7.4): 2.3547137
• Log P: 2.3546953
• Molar Refractivity: 79.0314 cm^3
• Polarizability: 27.164867 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%