5-methyl-1,2-oxazole-3-carbothioamide

• ChemBase ID: 86595
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: n1c(cc(o1)C)C(=S)N
• Canonical SMILES: Cc1cc(no1)C(=S)N
• InChI: InChI=1S/C5H6N2OS/c1-3-2-4(5(6)9)7-8-3/h2H,1H3,(H2,6,9)
• InChIKey: FACDYZJWOVXDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2-oxazole-3-carbothioamide
• IUPAC Traditional name: 5-methyl-1,2-oxazole-3-carbothioamide
• Synonyms: 5-Methylisoxazole-3-carbothioic acid amide; 5-Methylisoxazole-3-thiocarboxamide

Database IDs

• CAS Number: 77358-26-0
• MDL Number: MFCD00173804
• PubChem SID: 162073711
• PubChem CID: 2799530

CALCULATED PROPERTIES

• Acid pKa: 11.796308
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6637124
• LogD (pH = 7.4): 0.6637283
• Log P: 0.66371274
• Molar Refractivity: 39.347 cm^3
• Polarizability: 14.302326 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