[(E)-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamimidoyl]urea

• ChemBase编号: 164763
• 分子式: C10H18N6OS
• 平均质量: 270.35452
• 单一同位素质量: 270.12628023
• SMILES: c1(CSCC/N=C(/NC(=O)N)\NC)c([nH]cn1)C
• Canonical SMILES: CN/C(=N\CCSCc1nc[nH]c1C)/NC(=O)N
• InChI: InChI=1S/C10H18N6OS/c1-7-8(15-6-14-7)5-18-4-3-13-10(12-2)16-9(11)17/h6H,3-5H2,1-2H3,(H,14,15)(H4,11,12,13,16,17)
• InChIKey: GWWANUFLANSTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamimidoyl]urea
• IUPAC传统名: (E)-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)carbamimidoylurea
• 别名: [(Methylamino)[[2-[[5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]amino]methylene]- urea Dihydrochloride; Cimetidine Amide Dihydrochloride

登记号

• CAS号: 52568-80-6
• PubChem SID: 162258898
• PubChem CID: 131743

理论计算性质

• Acid pKa: 13.078852
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.3849726
• LogD (pH = 7.4): -1.158348
• Log P: -0.7695859
• 摩尔折射率: 72.7041 cm^3
• 极化性: 27.277514 Å^3
• 极化表面积: 108.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 170-172°C

详细说明

Toronto Research Chemicals - C441660

Impurity C of Cimetidine.

参考文献

• Durant, G.J., et al.: J. Med. Chem., 18, 830 (1975)
• Pounder, R.E., et al.: Br. Med. J., 2, 307 (1975)