1,2-oxazole-4-carbothioamide

• ChemBase ID: 277128
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: c1(C(=S)N)conc1
• Canonical SMILES: NC(=S)c1conc1
• InChI: InChI=1S/C4H4N2OS/c5-4(8)3-1-6-7-2-3/h1-2H,(H2,5,8)
• InChIKey: GWYHFVWUAHLFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-4-carbothioamide
• IUPAC Traditional name: 1,2-oxazole-4-carbothioamide
• Synonyms: 1,2-oxazole-4-carbothioamide

Database IDs

• MDL Number: MFCD05662466
• PubChem SID: 164333038
• PubChem CID: 53249686

CALCULATED PROPERTIES

• Acid pKa: 8.818175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07848718
• LogD (pH = 7.4): 0.09232776
• Log P: 0.078301094
• Molar Refractivity: 34.5693 cm^3
• Polarizability: 12.539576 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%