1-(2-amino-1,2-dicyanoeth-1-en-1-yl)-3-propylurea

• ChemBase ID: 74584
• Molecular Formular: C8H11N5O
• Molecular Mass: 193.20584
• Monoisotopic Mass: 193.09636
• SMILES: N(/C(=C(/C#N)\N)/C#N)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)N/C(=C(/C#N)\N)/C#N
• InChI: InChI=1S/C8H11N5O/c1-2-3-12-8(14)13-7(5-10)6(11)4-9/h2-3,11H2,1H3,(H2,12,13,14)
• InChIKey: QOTYZXMDLZOQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-1,2-dicyanoeth-1-en-1-yl)-3-propylurea
• IUPAC Traditional name: 1-(2-amino-1,2-dicyanoeth-1-en-1-yl)-3-propylurea
• Synonyms: N-(2-Amino-1,2-dinitrilovinyl)(propylamino)formamide

Database IDs

• MDL Number: MFCD03001987
• PubChem SID: 162039503
• PubChem CID: 2737699

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.777204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3152561
• LogD (pH = 7.4): -1.3308294
• Log P: -1.315053
• Molar Refractivity: 52.1052 cm^3
• Polarizability: 18.473083 Å^3
• Polar Surface Area: 114.73 Å^2