N-(4-methoxyphenyl)-N'-methyl(methylsulfanyl)methanimidamide hydroiodide

• ChemBase编号: 84041
• 分子式: C10H15IN2OS
• 平均质量: 338.20837
• 单一同位素质量: 337.99498211
• SMILES: N(c1ccc(cc1)OC)/C(=N/C)/SC.I
• Canonical SMILES: CS/C(=N\C)/Nc1ccc(cc1)OC.I
• InChI: InChI=1S/C10H14N2OS.HI/c1-11-10(14-3)12-8-4-6-9(13-2)7-5-8;/h4-7H,1-3H3,(H,11,12);1H
• InChIKey: NAHZOTYAKATMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-N'-methyl(methylsulfanyl)methanimidamide hydroiodide
• IUPAC传统名: N-(4-methoxyphenyl)-N'-methylmethylsulfanylmethanimidamide hydroiodide
• 别名: methyl N-methyl-(4-methoxyanilino)methanimidothioate hydroiodide

登记号

• MDL号: MFCD00126769
• PubChem SID: 162071157
• PubChem CID: 2781353

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9528467
• LogD (pH = 7.4): 2.4120038
• Log P: 2.6635432
• 摩尔折射率: 62.2573 cm^3
• 极化性: 23.316336 Å^3
• 极化表面积: 33.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true