(E)-2-cyano-1-(2H3)methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

• ChemBase ID: 164762
• Molecular Formular: C10H16N6S
• Molecular Mass: 252.33924
• Monoisotopic Mass: 252.11571554
• SMILES: c1(CSCCN/C(=N/C#N)/NC)c([nH]cn1)C
• Canonical SMILES: N#C/N=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: (E)-2-cyano-1-(^2H₃)methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• IUPAC Traditional name: (E)-2-cyano-1-(^2H₃)methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
• Synonyms: N-Cyano-N’-methyl-d3-N’’-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]guanidine; SKF-9233-4-d3; Acibilin-d3; Acinil-d3; Cimal-d3; Cimetag-d3; Cimetum-d3; Edalened3; Peptol-d3; Tagamet-d3; Ulcedin-d3; Cimetidine-d3

Database IDs

• PubChem SID: 162258897
• PubChem CID: 45038682

CALCULATED PROPERTIES

• Acid pKa: 13.3825
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.023358
• 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

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 135-137°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C441652

Competitive histamine H2-receptor antagonist which inhibits gastric acid secretion and reduces pepsin output.

REFERENCES

• Brimblecombe, R.W., et al.: J. Int. Med. Res., 3, 86 (1975)