1,3-oxazole-5-carbothioamide

• ChemBase ID: 799293
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: o1cncc1C(=S)N
• Canonical SMILES: NC(=S)c1cnco1
• InChI: InChI=1S/C4H4N2OS/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)
• InChIKey: TULKTUDUXQCDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazole-5-carbothioamide
• IUPAC Traditional name: 1,3-oxazole-5-carbothioamide
• Synonyms: Oxazole-5-carbothioic acid amide

Database IDs

• CAS Number: 885274-32-8

CALCULATED PROPERTIES

• Acid pKa: 11.423046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4243527
• LogD (pH = 7.4): -0.42431507
• Log P: -0.4243518
• Molar Refractivity: 33.7142 cm^3
• Polarizability: 12.543043 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%