1,3-bis(4-methylphenyl)urea

• ChemBase ID: 75215
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: N(c1ccc(cc1)C)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)
• InChIKey: HIIZOYBOCSCLPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(4-methylphenyl)urea
• IUPAC Traditional name: 1,3-bis(4-methylphenyl)urea
• Synonyms: 4,4'-Ditolylurea

Database IDs

• MDL Number: MFCD00087472
• PubChem SID: 162040133
• PubChem CID: 69295

CALCULATED PROPERTIES

• Acid pKa: 11.771346
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.145498
• LogD (pH = 7.4): 4.14548
• Log P: 4.145498
• Molar Refractivity: 76.1352 cm^3
• Polarizability: 27.62147 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true