1,3-oxazole-2-carbothioamide

• ChemBase ID: 811995
• Molecular Formular: C4H4N2OS
• Molecular Mass: 128.15236
• Monoisotopic Mass: 128.00443376
• SMILES: o1c(ncc1)C(=S)N
• Canonical SMILES: NC(=S)c1ncco1
• InChI: InChI=1S/C4H4N2OS/c5-3(8)4-6-1-2-7-4/h1-2H,(H2,5,8)
• InChIKey: HYCQTQGTVIOIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885274-25-9

CALCULATED PROPERTIES

• Acid pKa: 11.086166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.0331929
• LogD (pH = 7.4): 0.03327179
• Log P: 0.033191968
• Molar Refractivity: 33.3139 cm^3
• Polarizability: 12.54844 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%