2-methyl-1,3-oxazole-4-carbothioamide

• ChemBase ID: 78144
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: n1c(C)occ1C(=S)N
• Canonical SMILES: Cc1nc(co1)C(=S)N
• InChI: InChI=1S/C5H6N2OS/c1-3-7-4(2-8-3)5(6)9/h2H,1H3,(H2,6,9)
• InChIKey: IWWCFZYMVZDVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-oxazole-4-carbothioamide
• IUPAC Traditional name: 2-methyl-1,3-oxazole-4-carbothioamide
• Synonyms: 2-Methyl-1,3-oxazole-4-carbothioic acid amide; 2-Methyl-1,3-oxazole-4-thiocarboxamide

Database IDs

• PubChem SID: 162104400
• PubChem CID: 49761713

CALCULATED PROPERTIES

• Acid pKa: 11.845896
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16456217
• LogD (pH = 7.4): 0.16457602
• Log P: 0.16456214
• Molar Refractivity: 37.9054 cm^3
• Polarizability: 14.300155 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant