2-propylpyridine-4-carbothioamide

• ChemBase编号: 56057
• 分子式: C9H12N2S
• 平均质量: 180.26998
• 单一同位素质量: 180.07211939
• SMILES: c1cc(cc(n1)CCC)C(=S)N
• Canonical SMILES: CCCc1cc(ccn1)C(=S)N
• InChI: InChI=1S/C9H12N2S/c1-2-3-8-6-7(9(10)12)4-5-11-8/h4-6H,2-3H2,1H3,(H2,10,12)
• InChIKey: VRDIULHPQTYCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propylpyridine-4-carbothioamide
• IUPAC传统名: protionamide; prothionamide; 2-propylpyridine-4-carbothioamide
• 别名: 2-Propylpyridine-4-carbothioamide; Protionamide; 2-Propyl-4-pyridinecarbothioamide; 2-Propylthioisonicotinamide; 2-Propylisonicotinylthioamide; 9778 R. P.; Ektebin; Prothionamide; Protion; Protionamid; Protionizina; RP 9778; TH 1321; Tebeform; Trevintix; Tuberex; Protionamide; Protionamide (Prothionamide)

登记号

• CAS号: 14222-60-7
• MDL号: MFCD00464119
• PubChem SID: 162060820
• PubChem CID: 666418

理论计算性质

• Acid pKa: 11.8895855
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.665212
• LogD (pH = 7.4): 1.7710233
• Log P: 1.772558
• 摩尔折射率: 54.7898 cm^3
• 极化性: 21.097864 Å^3
• 极化表面积: 38.91 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: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 133-135°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 作用靶点: Others
• 生物活性机理: Cell proliferation inhibitor

产品相关信息

• 成盐信息: Free Base
• 应用领域: Antileprotic; Antiseptic; Tuberculostatic

详细说明

Toronto Research Chemicals - P839100

An anti-tuberculosis agent. It has also been used to treat Leprosy. Antibacterial (tuberculostatic).

参考文献

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