3-(3-cyanophenyl)-1-phenylurea

• ChemBase ID: 253197
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: C(=O)(Nc1cc(C#N)ccc1)Nc1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C14H11N3O/c15-10-11-5-4-8-13(9-11)17-14(18)16-12-6-2-1-3-7-12/h1-9H,(H2,16,17,18)
• InChIKey: TVYKDMRXLMUPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyanophenyl)-1-phenylurea
• IUPAC Traditional name: 3-(3-cyanophenyl)-1-phenylurea
• Synonyms: N-(3-cyanophenyl)-N'-phenylurea

Database IDs

• CAS Number: 87597-64-6
• MDL Number: MFCD02026281
• PubChem SID: 164309107
• PubChem CID: 932328

CALCULATED PROPERTIES

• Acid pKa: 11.398775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9747508
• LogD (pH = 7.4): 2.97471
• Log P: 2.9747512
• Molar Refractivity: 71.7744 cm^3
• Polarizability: 25.91165 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.145

Product Information

• Purity: 95%