3-cyclohexyl-1-(4-iodophenyl)urea

• ChemBase ID: 1795
• Molecular Formular: C13H17IN2O
• Molecular Mass: 344.19135
• Monoisotopic Mass: 344.03856117
• SMILES: C1CC(CCC1)NC(=O)Nc1ccc(I)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)I)NC1CCCCC1
• InChI: InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
• InChIKey: AQTBUVAFYDVTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1-(4-iodophenyl)urea
• IUPAC Traditional name: 3-cyclohexyl-1-(4-iodophenyl)urea
• Synonyms: N-Cyclohexyl-N'-(4-Iodophenyl)Urea

Database IDs

• PubChem SID: 160965251; 46508430
• PubChem CID: 4357

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.508921
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.8293018
• LogD (pH = 7.4): 3.8293014
• Log P: 3.8293018
• Molar Refractivity: 78.8711 cm^3
• Polarizability: 29.919853 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.89
• LOG S: -4.21
• Solubility (Water): 2.14e-02 g/l

DETAILS

DrugBank - DB02029

Drug information: experimental