3-carbamimidamido-1,1-diphenylurea

• ChemBase ID: 4773
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: C(=O)(N(c1ccccc1)c1ccccc1)NNC(=N)N
• Canonical SMILES: O=C(N(c1ccccc1)c1ccccc1)NNC(=N)N
• InChI: InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)
• InChIKey: QLXOHIUDKNRVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamimidamido-1,1-diphenylurea
• IUPAC Traditional name: 3-carbamimidamido-1,1-diphenylurea
• Synonyms: N4-(N,N-DIPHENYLCARBAMOYL)-AMINOGUANIDINE

Database IDs

• PubChem SID: 99443591; 160968205
• PubChem CID: 4073054

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359075
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.71356016
• LogD (pH = 7.4): 0.112749964
• Log P: 1.6682684
• Molar Refractivity: 97.2428 cm^3
• Polarizability: 28.917576 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.95
• LOG S: -2.97
• Solubility (Water): 2.92e-01 g/l

DETAILS

DrugBank - DB07120

Drug information: experimental