1,2-oxazole-3-carbothioamide

• ChemBase ID: 812377
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: o1nc(cc1)C(=S)N
• Canonical SMILES: NC(=S)c1ccon1
• InChI: InChI=1S/C4H4N2OS/c5-4(8)3-1-2-7-6-3/h1-2H,(H2,5,8)
• InChIKey: HDYAFWQNEJFVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-3-carbothioamide
• IUPAC Traditional name: 1,2-oxazole-3-carbothioamide
• Synonyms: ISOXAZOLE-3-CARBOTHIOIC ACID AMIDE

CALCULATED PROPERTIES

• Acid pKa: 11.702312
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46415162
• LogD (pH = 7.4): 0.46417075
• Log P: 0.4641514
• Molar Refractivity: 34.1973 cm^3
• Polarizability: 12.544567 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%