2-sec.butylamino-5-mercapto-1,3,4-thiadiazole | 871497-69-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-sec.butylamino-5-mercapto-1,3,4-thiadiazole
• 英文别名: 5-(Sec-butylamino)-1,3,4-thiadiazole-2-thiol；5-(butan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
• CAS: 871497-69-7
• 化学式: C₆H₁₁N₃S₂
• mdl: MFCD07366428
• 分子量: 189.305
• InChiKey: MWKXOVRSXKLPFR-UHFFFAOYSA-N

物化性质

• 沸点：
  252.8±23.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  93.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-sec.butylamino-5-mercapto-1,3,4-thiadiazole 、 2-溴-5-硝基噻唑 在 甲醇 、 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 16.08h， 以64%的产率得到BI-98A10
  参考文献：
  名称：

  Synthesis and optimization of thiadiazole derivatives as a novel class of substrate competitive c-Jun N-terminal kinase inhibitors

  摘要：

  A series of thiadiazole derivatives has been designed as potential allosteric, substrate competitive inhibitors of the protein kinase JNK. We report on the synthesis, characterization and evaluation of a series of compounds that resulted in the identification of potent and selective JNK inhibitors targeting its JIP-1 docking site. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.013
• 作为产物：
  描述：

  二硫化碳 、 4-sec-butyl-thiosemicarbazide 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 生成 2-sec.butylamino-5-mercapto-1,3,4-thiadiazole
  参考文献：
  名称：

  Synthesis and optimization of thiadiazole derivatives as a novel class of substrate competitive c-Jun N-terminal kinase inhibitors

  摘要：

  A series of thiadiazole derivatives has been designed as potential allosteric, substrate competitive inhibitors of the protein kinase JNK. We report on the synthesis, characterization and evaluation of a series of compounds that resulted in the identification of potent and selective JNK inhibitors targeting its JIP-1 docking site. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.013

文献信息

• US4492793A
  申请人：——

  公开号：US4492793A

  公开（公告）日：1985-01-08