1-(4,5-dihydro-1,3-thiazol-2-yl)-1-phenylurea

• ChemBase ID: 240097
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: N(C1=NCCS1)(C(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)N(c1ccccc1)C1=NCCS1
• InChI: InChI=1S/C10H11N3OS/c11-9(14)13(10-12-6-7-15-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14)
• InChIKey: JYQXWNDZNXLSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dihydro-1,3-thiazol-2-yl)-1-phenylurea
• IUPAC Traditional name: 1-(4,5-dihydro-1,3-thiazol-2-yl)-1-phenylurea
• Synonyms: 1-(4,5-dihydro-1,3-thiazol-2-yl)-1-phenylurea

Database IDs

• MDL Number: MFCD11226455
• PubChem SID: 164296007
• PubChem CID: 46741310

CALCULATED PROPERTIES

• Acid pKa: 15.902459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6842209
• LogD (pH = 7.4): 1.6854413
• Log P: 1.6854569
• Molar Refractivity: 60.4901 cm^3
• Polarizability: 23.119946 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.523

Product Information

• Purity: 95%