N,N-diethyl[(2H3)methylsulfanyl]carbothioamide

• ChemBase编号: 173552
• 分子式: C6H13NS2
• 平均质量: 163.30412
• 单一同位素质量: 163.04894142
• SMILES: C(N(C(=S)SC)CC)C
• Canonical SMILES: CCN(C(=S)SC)CC
• InChI: InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
• InChIKey: JYRXPFCUABYLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl[(^2H₃)methylsulfanyl]carbothioamide
• IUPAC传统名: N,N-diethyl(^2H₃)methylsulfanylcarbothioamide
• 别名: N,N-Diethylcarbamodithioic Acid Methyl-d3 Ester; Diethyldithiocarbamic Acid Methyl-d3 Ester; Diethyldithiocarbamate Methyl-d3 Ester; NSC 133269-d3; Methyl Diethyldithiocarbamate-d3

登记号

• PubChem SID: 164229462
• PubChem CID: 71750293

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.39447
• LogD (pH = 7.4): 2.39447
• Log P: 2.39447
• 摩尔折射率: 49.6667 cm^3
• 极化性: 19.45999 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M301702

A labelled metabolite of a mixed disulfide S-(N,N-diethyldithiocarbamoyl)-N-acetyl-L-cysteine (AC-DDTC), an antimutagenic mixed disulfide from disulfiram.

参考文献

• Madan, A., et al.: Drug Metab. Dispos., 23, 1153 (1995)
• Lambert, D., et al.: J. Med. Chem., 48, 5059 (1995)
• Tsuboi, K., et al.: J. Biol. Chem., 280, 11082 (1995)