(methylsulfanyl)(15N2)methanimidamide

• ChemBase编号: 173853
• 分子式: C2H6N2S
• 平均质量: 93.12691263
• 单一同位素质量: 93.02259383
• SMILES: [15NH]=[13C]([15NH2])SC
• Canonical SMILES: CS[13C](=[15NH])[15NH2]
• InChI: InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)/i2+1,3+1,4+1
• InChIKey: SDDKIZNHOCEXTF-VWNJCJTFSA-N

名称和登记号

名称

• IUPAC标准名: (methylsulfanyl)(^1^5N₂)methanimidamide
• IUPAC传统名: methylsulfanyl(^1^5N₂)methanimidamide
• 别名: Carbamimidothioic-13C,15N2 Acid Methyl Ester Sulfate; S-Methyl-isothiouronium-13C,15N2 Sulfate; S-Methyl-isothiouronium-13C,15N2 Hemisulfate

登记号

• PubChem SID: 164229763
• PubChem CID: 11062307

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.0011563
• LogD (pH = 7.4): -1.9397736
• Log P: 0.4134605
• 摩尔折射率: 34.9793 cm^3
• 极化性: 9.368552 Å^3
• 极化表面积: 49.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M314962

Intermediate of labelled 4-Hydroxydebrisoquine.

参考文献

• Young, R.C., et al.: J. Med. Chem., 31, 670 (1988)