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

• ChemBase ID: 77237
• Molecular Formular: C5H7N3OS
• Molecular Mass: 157.19358
• Monoisotopic Mass: 157.03098286
• SMILES: o1nc(NC(=S)N)cc1C
• Canonical SMILES: Cc1cc(no1)NC(=S)N
• InChI: InChI=1S/C5H7N3OS/c1-3-2-4(8-9-3)7-5(6)10/h2H,1H3,(H3,6,7,8,10)
• InChIKey: WOIJLCXJXDRMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-1,2-oxazol-3-yl)thiourea
• IUPAC Traditional name: 5-methyl-1,2-oxazol-3-ylthiourea
• Synonyms: 3-(5-Methylisoxazole)thiourea

Database IDs

• MDL Number: MFCD04971709
• PubChem SID: 162042110
• PubChem CID: 2771005

CALCULATED PROPERTIES

• Acid pKa: 10.780023
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.92584044
• LogD (pH = 7.4): 0.9256715
• Log P: 0.9258445
• Molar Refractivity: 44.4938 cm^3
• Polarizability: 15.643984 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true