1,3-bis(2H3)methylthiourea

• ChemBase编号: 167507
• 分子式: C3H8N2S
• 平均质量: 104.17402
• 单一同位素质量: 104.04081927
• SMILES: N(C(=S)NC)C
• Canonical SMILES: CNC(=S)NC
• InChI: InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
• InChIKey: VLCDUOXHFNUCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(^2H₃)methylthiourea
• IUPAC传统名: 1,3-bis(^2H₃)methylthiourea
• 别名: 1,3-Dimethylisothiourea-d6; Dimethylthiocarbamide-d6; N,N'-Dimethyl-thiourea-d6; NSC 8727-d6; 1,3-Dimethylthiourea-d6

登记号

• PubChem SID: 162261640
• PubChem CID: 71316124

理论计算性质

• Acid pKa: 13.742353
• 质子受体: 0
• 质子供体: 2
• LogD (pH = 5.5): -0.026612276
• LogD (pH = 7.4): -0.026612468
• Log P: -0.026612146
• 摩尔折射率: 30.9269 cm^3
• 极化性: 11.965167 Å^3
• 极化表面积: 24.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - D446752

Intermediate in the preparation of labelled Arginine derivatives.

参考文献

• Kodama, K., et al.: ChemBioChem, 8, 232 (2007)
• Thoma, G., et al.: J. Med. Chem., 51, 7915 (2007)
• Kazimierczuk, Z., et al.: Arch. Pharm. Res., 33, 821 (2007)