N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

• ChemBase ID: 798300
• Molecular Formular: C10H16N6S
• Molecular Mass: 252.33924
• Monoisotopic Mass: 252.11571554
• SMILES: N(C(=NC#N)NCCSCc1nc[nH]c1C)C
• Canonical SMILES: N#CN=C(NCCSCc1nc[nH]c1C)NC
• InChI: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
• InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• IUPAC Traditional name: N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• Synonyms: 2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine

Database IDs

• CAS Number: 51481-61-9

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.21932887
• Log P: -0.109356105
• Molar Refractivity: 70.3171 cm^3
• Polarizability: 25.88721 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.3825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.023358

PROPERTIES

Product Information

• Purity: 97%