1-(2H3)methyl-1H-imidazole-2-thiol

• ChemBase编号: 172851
• 分子式: C4H6N2S
• 平均质量: 114.16884
• 单一同位素质量: 114.0251692
• SMILES: c1cnc(n1C)S
• Canonical SMILES: Cn1ccnc1S
• InChI: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
• InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methyl-1H-imidazole-2-thiol
• IUPAC传统名: 1-(^2H₃)methylimidazole-2-thiol
• 别名: 1,3-Dihydro-1-(methyl-d3)-2H-imidazole-2-thione; 1-Methylimidazole-d3-2-thiol; Mercazolyl-d3; Thiamazole-d3; Basolan-d3; Mercazole-d3; Metazolo-d3; Tapazole-d3; Methimazole-d3

登记号

• PubChem SID: 164228761
• PubChem CID: 42641318

理论计算性质

• Acid pKa: 7.950888
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.6125484
• LogD (pH = 7.4): 0.7481936
• Log P: 0.85590905
• 摩尔折射率: 31.3926 cm^3
• 极化性: 12.046281 Å^3
• 极化表面积: 17.82 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 144-146°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M260302

Methimazole is a thiourea antithyroid agent that prevents iodine organification, thus inhibiting the synthesis of thyroxine. Antihyperthyroid.

参考文献

• Sitar, D.S., et al.: J. Pharmacol. Exp. Ther., 184, 432 (1973)
• Aboul-Enein, H.Y., et al.: Anal. Profiles Drug Subs., 8, 351 (1973)
• Cooper, D.S., et al.: N. Engl. J. Med., 311, 1353 (1973)
• Atterwill, C.K., et al.: Food Chem. Toxicol., 29, 355 (1973)