1,2-oxazole-5-carbothioamide

• ChemBase ID: 86593
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: n1ccc(o1)C(=S)N
• Canonical SMILES: NC(=S)c1ccno1
• InChI: InChI=1S/C4H4N2OS/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)
• InChIKey: CEDRGDFENMZKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-5-carbothioamide
• IUPAC Traditional name: 1,2-oxazole-5-carbothioamide
• Synonyms: Isoxazole-5-carbothioic acid amide; Isoxazole-5-thiocarboxamide; isoxazole-5-carbothioamide

Database IDs

• CAS Number: 175334-72-2
• MDL Number: MFCD00276995
• PubChem SID: 162073709
• PubChem CID: 2799515

CALCULATED PROPERTIES

• Acid pKa: 11.385137
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0016978651
• LogD (pH = 7.4): -0.0016576813
• Log P: -0.001697782
• Molar Refractivity: 34.4468 cm^3
• Polarizability: 12.546858 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%