1-benzoyl-3-(5-methyl-1,2-oxazol-3-yl)thiourea

• ChemBase ID: 90224
• Molecular Formular: C12H11N3O2S
• Molecular Mass: 261.29964
• Monoisotopic Mass: 261.05719761
• SMILES: n1c(cc(o1)C)NC(=S)NC(=O)c1ccccc1
• Canonical SMILES: S=C(NC(=O)c1ccccc1)Nc1noc(c1)C
• InChI: InChI=1S/C12H11N3O2S/c1-8-7-10(15-17-8)13-12(18)14-11(16)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,14,15,16,18)
• InChIKey: APDBKLFXMMKMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-3-(5-methyl-1,2-oxazol-3-yl)thiourea
• IUPAC Traditional name: 1-benzoyl-3-(5-methyl-1,2-oxazol-3-yl)thiourea
• Synonyms: 1-Benzoyl-3-(5-methylisoxazole)thiourea 97%

Database IDs

• MDL Number: MFCD00126665
• PubChem SID: 162077061
• PubChem CID: 15567980

CALCULATED PROPERTIES

• Acid pKa: 6.805787
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7437027
• LogD (pH = 7.4): 2.151345
• Log P: 2.7686272
• Molar Refractivity: 74.7302 cm^3
• Polarizability: 26.924614 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: Irritant