[(1-phenylethylidene)amino]urea

• ChemBase ID: 40510
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N(=C(\c1ccccc1)/C)/NC(=O)N
• Canonical SMILES: C/C(=N\NC(=O)N)/c1ccccc1
• InChI: InChI=1S/C9H11N3O/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7+
• InChIKey: CPXYGYOMIMOSCX-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-phenylethylidene)amino]urea; [(E)-(1-phenylethylidene)amino]urea
• IUPAC Traditional name: acetophenone, semicarbazone; (E)-(1-phenylethylidene)aminourea
• Synonyms: 2-(1-Phenylethylidene)hydrazine-1-carboxamide; 2-(1-Phenylethylidene)-1-hydrazinecarboxamide

Database IDs

• CAS Number: 2492-30-0
• MDL Number: MFCD00137159
• PubChem SID: 162045273
• PubChem CID: 5359742

CALCULATED PROPERTIES

• Acid pKa: 11.827136
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6204928
• LogD (pH = 7.4): 0.62054473
• Log P: 0.62055993
• Molar Refractivity: 50.0605 cm^3
• Polarizability: 18.912905 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%