3-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-1-phenylurea

• ChemBase ID: 82448
• Molecular Formular: C16H12Cl2N4O
• Molecular Mass: 347.19868
• Monoisotopic Mass: 346.03881638
• SMILES: n1(c2ccc(cc2)NC(=O)Nc2ccccc2)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C16H12Cl2N4O/c17-14-15(18)22(10-19-14)13-8-6-12(7-9-13)21-16(23)20-11-4-2-1-3-5-11/h1-10H,(H2,20,21,23)
• InChIKey: QNUVMHIJWJUVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-1-phenylurea
• IUPAC Traditional name: 3-[4-(4,5-dichloroimidazol-1-yl)phenyl]-1-phenylurea
• Synonyms: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-N'-phenylurea

Database IDs

• MDL Number: MFCD00123083
• PubChem SID: 162069567
• PubChem CID: 2778575

CALCULATED PROPERTIES

• Acid pKa: 11.771702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7406967
• LogD (pH = 7.4): 3.7414718
• Log P: 3.7415
• Molar Refractivity: 104.6732 cm^3
• Polarizability: 35.059074 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true