N-[(phenylcarbamoyl)amino]benzamide

• ChemBase ID: 52261
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NNC(=O)c1ccccc1
• InChI: InChI=1S/C14H13N3O2/c18-13(11-7-3-1-4-8-11)16-17-14(19)15-12-9-5-2-6-10-12/h1-10H,(H,16,18)(H2,15,17,19)
• InChIKey: WPMMTXFVYJICDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(phenylcarbamoyl)amino]benzamide
• IUPAC Traditional name: N-[(phenylcarbamoyl)amino]benzamide
• Synonyms: 1-Benzoyl-4-phenylsemicarbazide

Database IDs

• CAS Number: 1152-32-5
• MDL Number: MFCD00088033
• PubChem SID: 162057024
• PubChem CID: 702135

CALCULATED PROPERTIES

• Acid pKa: 12.689016
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.1421356
• LogD (pH = 7.4): 2.1421337
• Log P: 2.1421356
• Molar Refractivity: 73.1341 cm^3
• Polarizability: 26.93 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false