4,5-dicyano-3-methyl-1,3-thiazoline-2-thione | 169824-78-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4,5-dicyano-3-methyl-1,3-thiazoline-2-thione
• CAS: 169824-78-6
• 化学式: C₆H₃N₃S₂
• 分子量: 181.242
• InChiKey: OIRFJNYULLJWQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.56
• 重原子数：
  11.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  52.51
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4,5-dicyano-3-methyl-1,3-thiazoline-2-thione 在 sodium hydrogen selenide 、 三氟化硼乙醚 、 原甲酸三乙酯 作用下， 生成 4,5-dicyano-3-methyl-1,3-thiazoline-2-selone
  参考文献：
  名称：

  Dithiadiazafulvalenes-New Strong Electron Donors. Synthesis, Isolation, Properties, and EPR Studies

  摘要：

  Several dithiadiazafulvalenes, which are potent electron donors, were isolated as pure compounds for the first time. Solid charge-transfer complexes with TCNQ and also cation-radical and dication salts with perchlorate gegenions were obtained. Two of the TCNQ complexes are moderately conductive at room temperature (0.083 and 0.011 S/cm). A solution EPR study, combined with theoretical calculations, allowed the determination of the relative equilibrium cation-radical and anion-radical concentrations.

  DOI：

  10.1021/ja00138a006
• 作为产物：
  描述：

  4,5-dicarbamido-3-methyl-1,3-thiazoline-2-thione 在 三氯氧磷 作用下， 以 环丁砜 为溶剂， 反应 5.0h， 以69%的产率得到4,5-dicyano-3-methyl-1,3-thiazoline-2-thione
  参考文献：
  名称：

  Dithiadiazafulvalenes-New Strong Electron Donors. Synthesis, Isolation, Properties, and EPR Studies

  摘要：

  Several dithiadiazafulvalenes, which are potent electron donors, were isolated as pure compounds for the first time. Solid charge-transfer complexes with TCNQ and also cation-radical and dication salts with perchlorate gegenions were obtained. Two of the TCNQ complexes are moderately conductive at room temperature (0.083 and 0.011 S/cm). A solution EPR study, combined with theoretical calculations, allowed the determination of the relative equilibrium cation-radical and anion-radical concentrations.

  DOI：

  10.1021/ja00138a006