[(E)-[1-(pyridin-3-yl)ethylidene]amino]urea

• ChemBase ID: 269035
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: N(=C(\c1cnccc1)/C)/NC(=O)N
• Canonical SMILES: NC(=O)N/N=C(/c1cccnc1)\C
• InChI: InChI=1S/C8H10N4O/c1-6(11-12-8(9)13)7-3-2-4-10-5-7/h2-5H,1H3,(H3,9,12,13)/b11-6+
• InChIKey: HODYXTJELSPOJM-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-[1-(pyridin-3-yl)ethylidene]amino]urea
• IUPAC Traditional name: (E)-[1-(pyridin-3-yl)ethylidene]aminourea
• Synonyms: {[1-(pyridin-3-yl)ethylidene]amino}urea

Database IDs

• MDL Number: MFCD16817476
• PubChem SID: 164324945
• PubChem CID: 9561197

CALCULATED PROPERTIES

• Acid pKa: 11.821172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6220404
• LogD (pH = 7.4): -0.5974521
• Log P: -0.5971125
• Molar Refractivity: 47.9036 cm^3
• Polarizability: 18.037725 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.741

Product Information

• Purity: 95%