Potassium;4-[(dithiocarboxyamino)carbamothioyl]phenolate | 1383613-81-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: Potassium;4-[(dithiocarboxyamino)carbamothioyl]phenolate
• CAS: 1383613-81-7
• 化学式: C₈H₇N₂OS₃*K
• 分子量: 282.453
• InChiKey: VRNGWKNFAAGFDK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.25
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  112
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Potassium;4-[(dithiocarboxyamino)carbamothioyl]phenolate 在 水 作用下， 以 甲醇 为溶剂， 反应 168.0h， 以40%的产率得到4-(5-mercapto-1,3,4-thiadiazol-2-yl)phenol
  参考文献：
  名称：

  Studies on novel Cu(II) complexes of 5-(4-hydroxy-phenyl)-1,3,4-thiadiazole-2-thiol and 5-thiophen-2-yl-3H-1,3,4-oxadiazole-2-thione: Synthesis, spectral and structural characterization

  摘要：

  Two new mixed ligand complexes, [Cu(en)(2)](4-hpythol)(2)center dot 2H(2)O (4-hpythol = 5-(4-hydroxy-phenyl)-1,3,4-thiadiazole-2-thiol) (2) and [Cu(en)(2)(5-thot)(2)] (5-thot = 5-thiophen-2-yl-3H-1,3,4-oxadiazole-2-thione (3), have been prepared, containing en as the co-ligand. The starting ligands, potassium salts of thiohydrazide carbodithioate (RCSNHNHCSSK)/hydrazine carbodithioate (RCONHNHCSSK), underwent cyclization during the crystallization or complexation in the presence of ethylenediamine (en) and converted to 5-(4-hydroxy-phenyl)-1,3,4-thiadiazole-2-thiol and 5-thiophen-2-yl-3H-1,3,4-oxadiazole-2-thione, respectively. The metal complexes have been characterized with the aid of elemental analyses. IR, magnetic susceptibility and single crystal X-ray studies. The ligand 4-hpythol and complexes 2 and 3 crystallize in the triclinic and monoclinic systems, space group P 21/n, P (1) over bar and P 21/c, respectively. The ligand is present in the deprotonated thiol form in [Cu(en)(2)](4-hpythol)(2)center dot 2H(2)O (2), where it is ionically bonded through the thiol sulfur atom, while potassium N'-(thiophene-2-carbonyl) hydrazinecarbodithioate after cyclization is present as the thione form in [Cu(en)(2)(5-thot)(2)] (3) and is covalently bonded through the N atom of the resulting oxadiazole-2-thione. The most noteworthy feature of 4-hpythol (1) is its existence in the thiol form in the solid state. Complex 3 show irreversible redox behavior, assignable to a M2+/M3+ one electron transfer. ESR signals were registered for complexes 2 and 3. Both complexes contain extended hydrogen bonding, providing supramolecular frameworks. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.04.025
• 作为产物：
  描述：

  4-Hydroxy-dithiobenzoesaeure-(carboxy-methylester) 在 一水合肼 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 2.5h， 生成 Potassium;4-[(dithiocarboxyamino)carbamothioyl]phenolate
  参考文献：
  名称：

  Studies on novel Cu(II) complexes of 5-(4-hydroxy-phenyl)-1,3,4-thiadiazole-2-thiol and 5-thiophen-2-yl-3H-1,3,4-oxadiazole-2-thione: Synthesis, spectral and structural characterization

  摘要：

  Two new mixed ligand complexes, [Cu(en)(2)](4-hpythol)(2)center dot 2H(2)O (4-hpythol = 5-(4-hydroxy-phenyl)-1,3,4-thiadiazole-2-thiol) (2) and [Cu(en)(2)(5-thot)(2)] (5-thot = 5-thiophen-2-yl-3H-1,3,4-oxadiazole-2-thione (3), have been prepared, containing en as the co-ligand. The starting ligands, potassium salts of thiohydrazide carbodithioate (RCSNHNHCSSK)/hydrazine carbodithioate (RCONHNHCSSK), underwent cyclization during the crystallization or complexation in the presence of ethylenediamine (en) and converted to 5-(4-hydroxy-phenyl)-1,3,4-thiadiazole-2-thiol and 5-thiophen-2-yl-3H-1,3,4-oxadiazole-2-thione, respectively. The metal complexes have been characterized with the aid of elemental analyses. IR, magnetic susceptibility and single crystal X-ray studies. The ligand 4-hpythol and complexes 2 and 3 crystallize in the triclinic and monoclinic systems, space group P 21/n, P (1) over bar and P 21/c, respectively. The ligand is present in the deprotonated thiol form in [Cu(en)(2)](4-hpythol)(2)center dot 2H(2)O (2), where it is ionically bonded through the thiol sulfur atom, while potassium N'-(thiophene-2-carbonyl) hydrazinecarbodithioate after cyclization is present as the thione form in [Cu(en)(2)(5-thot)(2)] (3) and is covalently bonded through the N atom of the resulting oxadiazole-2-thione. The most noteworthy feature of 4-hpythol (1) is its existence in the thiol form in the solid state. Complex 3 show irreversible redox behavior, assignable to a M2+/M3+ one electron transfer. ESR signals were registered for complexes 2 and 3. Both complexes contain extended hydrogen bonding, providing supramolecular frameworks. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.04.025