(ethylsulfanyl)methanimidamide hydrobromide

• ChemBase编号: 158728
• 分子式: C3H9BrN2S
• 平均质量: 185.08596
• 单一同位素质量: 183.9669813
• SMILES: CCSC(=N)N.Br
• Canonical SMILES: CCSC(=N)N.Br
• InChI: InChI=1S/C3H8N2S.BrH/c1-2-6-3(4)5;/h2H2,1H3,(H3,4,5);1H
• InChIKey: SWXXKWPYNMZFTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (ethylsulfanyl)methanimidamide hydrobromide
• IUPAC传统名: ethylisothiourea hydrobromide
• 别名: S-Ethylisothio Urea, Hydrobromide; 2-Ethyl-2-thiopseudourea Hydrobromide; Carbamimidothioic Acid Ethyl Ester, Hydrobromide; 2-Ethyl-2-thio-pseudourea Monohydrobromide; S-Ethylisothiouronium Hydrobromide; WR 539; S-Ethylisothiourea hydrobromide; 2-Ethyl-2-thiopseudourea hydrobromide; (ethylsulfanyl)methanimidamide hydrobromide

登记号

• CAS号: 1071-37-0
• MDL号: MFCD00012585
• PubChem SID: 24858179; 162252864
• PubChem CID: 200213

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7480562
• LogD (pH = 7.4): -1.6819309
• Log P: 0.6664905
• 摩尔折射率: 39.7771 cm^3
• 极化性: 11.205958 Å^3
• 极化表面积: 49.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Crystalline Solid
• 熔点: 77 - 79°C; 79-81°C; 88-90 °C(lit.)
• 疏水性(logP): 0.605

安全信息

• RTECS编号: UM6825000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 98%
• 线性分子式: C2H5SC(=NH)NH2 · HBr

详细说明

Sigma Aldrich - 301310

Application
Reagent used in the synthesis of pyrimidines.
包装
10 g in glass bottle

参考文献

• Garvey, E.P., et al.: J. Biol. Chem., 269, 26669 (1994)
• Southan, G.J., et al.: Brit. J. Pharmacol., 114, 510 (1995)