1-(4-cyanophenyl)-3-(propan-2-yl)urea

• ChemBase ID: 256663
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: C(=O)(Nc1ccc(C#N)cc1)NC(C)C
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H13N3O/c1-8(2)13-11(15)14-10-5-3-9(7-12)4-6-10/h3-6,8H,1-2H3,(H2,13,14,15)
• InChIKey: IQEDZFAPVKNXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(4-cyanophenyl)-3-isopropylurea
• Synonyms: N-(4-cyanophenyl)-N'-isopropylurea

Database IDs

• MDL Number: MFCD11099425
• PubChem SID: 164312573
• PubChem CID: 23548640

CALCULATED PROPERTIES

• Acid pKa: 13.26036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7305659
• LogD (pH = 7.4): 1.7305653
• Log P: 1.7305659
• Molar Refractivity: 59.3834 cm^3
• Polarizability: 21.855421 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%