N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide

• ChemBase编号: 162704
• 分子式: C11H12N2S2
• 平均质量: 236.35638
• 单一同位素质量: 236.04419039
• SMILES: c1ccc2c(c1)c(c[nH]2)CNC(=S)SC
• Canonical SMILES: CSC(=S)NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)
• InChIKey: QYKQWFZDEDFELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide
• IUPAC传统名: brassinin
• 别名: N-(1H-Indol-3-ylmethyl)carbamodithioic Acid Methyl Ester; Brassinine; Brassinin

登记号

• CAS号: 105748-59-2
• PubChem SID: 162256839
• PubChem CID: 3035211

理论计算性质

• Acid pKa: 7.4832916
• 质子受体: 0
• 质子供体: 2
• LogD (pH = 5.5): 3.2764375
• LogD (pH = 7.4): 3.0581071
• Log P: 3.2804132
• 摩尔折射率: 70.9719 cm^3
• 极化性: 28.802431 Å^3
• 极化表面积: 27.82 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: Off-White to Pale Yellow Solid
• 熔点: 142-144°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B676950

Brassinin is a plant metabolite of great significance due to its dual role both as an effective phytoalexin and as an early biosynthetic precursor of the majority of the phytoalexins produced by plants of the family Brassicaceae (Cruciferae). A biosynthet

参考文献

• Pedras, M., et al.: J. Agric. Food Chem., 47, 1196 (1999)
• Pedras, M., et al.: Phytochemistry, 53, 161 (1999)
• Pedras, M., et al.: Bioorg. Med. Chem., 10, 3307 (1999)