[(E)-(pyridin-3-ylmethylidene)amino]urea

• ChemBase ID: 259584
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: C(=O)(N/N=C/c1cnccc1)N
• Canonical SMILES: NC(=O)N/N=C/c1cccnc1
• InChI: InChI=1S/C7H8N4O/c8-7(12)11-10-5-6-2-1-3-9-4-6/h1-5H,(H3,8,11,12)/b10-5+
• InChIKey: HQOXNAZTHRZSNQ-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-(pyridin-3-ylmethylidene)amino]urea
• IUPAC Traditional name: (E)-(pyridin-3-ylmethylidene)aminourea
• Synonyms: [(E)-(pyridin-3-ylmethylidene)amino]urea

Database IDs

• MDL Number: MFCD00160347
• PubChem SID: 164315494
• PubChem CID: 9576646

CALCULATED PROPERTIES

• Acid pKa: 11.867765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47029695
• LogD (pH = 7.4): -0.44263798
• Log P: -0.44225764
• Molar Refractivity: 44.0848 cm^3
• Polarizability: 16.207203 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.212

Product Information

• Purity: 95%