(N'-isonicotinoyl-hydrazinothiocarbonylsulfanyl)-acetic acid | 68572-95-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (N'-isonicotinoyl-hydrazinothiocarbonylsulfanyl)-acetic acid
• 英文别名: 2-[(Pyridine-4-carbonylamino)carbamothioylsulfanyl]acetic acid
• CAS: 68572-95-2
• 化学式: C₉H₉N₃O₃S₂
• 分子量: 271.321
• InChiKey: ZGNQGFWUVCMLPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  149
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (N'-isonicotinoyl-hydrazinothiocarbonylsulfanyl)-acetic acid 、 乙二胺 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 3.0h， 以0.69 g的产率得到ethylenediammonium pyridine-4-carbonylhydrazinecarbodithioate
  参考文献：
  名称：

  Square planar Ni(II) complexes of pyridine-4-carbonyl-hydrazine carbodithioate, 1-phenyl-3-pyridin-2-yl-isothiourea and 4-(2-methoxyphenyl)piperazine-1-carbodithioate involving N–S bonding: An approach to DFT calculation and thermal studies

  摘要：

  Three new complexes [H(2)en][Ni(pchc)(2)] (1) (Pchc = pyridine-4-carbonyl-hydrazine carbodithioate), [Ni(Hppith)(2)] (2) (H(2)ppith = 1-phenyl-3-pyridin-2-yl-isothiourea) and [Ni(mppcdt)(2)] (3) (mppcdt = 4-(2-methoxyphenyl)piperazine-1-carbodithioate) have been synthesized and characterized by elemental analyses, IR and single crystal X-ray diffraction data. The ligand H(2)ppith and complexes [H(2)en][Ni(Pchc)(2)] (1) [Ni(Hppith)(2)] (2) and [Ni(mppcdt)(2)] (3) crystallize in monoclinic, orthorhombic, monoclinic and triclinic system with space group P21/n, Icab, C2/c and P (1) over bar, respectively. The nitrogen and sulfur donor sites of the bidentate ligands chelate Ni(II) forming two five-membered CSN2M chelate rings in the complex 1, two six membered C2SN2M rings in complex 2 and the sulfur donor sites of the bidentate ligand chelate Ni(II) forming two four membered CS2M rings in complex 3. The Ni(II) complexes are diamagnetic and have distorted square planar geometry. The crystal structure of the complexes are stabilized by various types of inter and intramolecular extended hydrogen bonding providing supramolecular framework. Results obtained from quantum chemical calculations at the density functional theory level corroborate our experimental findings from IR and UV. The course of the thermal degradation of complexes 1,2 and 3 has been investigated by TG-DTA. Thermogravimetric analyses of the complexes indicate NIO/NIS as the end residue. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.07.012
• 作为产物：
  描述：

  二硫化碳 、 异烟肼 、 氯乙酸 在 potassium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 0.5h， 生成 (N'-isonicotinoyl-hydrazinothiocarbonylsulfanyl)-acetic acid
  参考文献：
  名称：

  Square planar Ni(II) complexes of pyridine-4-carbonyl-hydrazine carbodithioate, 1-phenyl-3-pyridin-2-yl-isothiourea and 4-(2-methoxyphenyl)piperazine-1-carbodithioate involving N–S bonding: An approach to DFT calculation and thermal studies

  摘要：

  Three new complexes [H(2)en][Ni(pchc)(2)] (1) (Pchc = pyridine-4-carbonyl-hydrazine carbodithioate), [Ni(Hppith)(2)] (2) (H(2)ppith = 1-phenyl-3-pyridin-2-yl-isothiourea) and [Ni(mppcdt)(2)] (3) (mppcdt = 4-(2-methoxyphenyl)piperazine-1-carbodithioate) have been synthesized and characterized by elemental analyses, IR and single crystal X-ray diffraction data. The ligand H(2)ppith and complexes [H(2)en][Ni(Pchc)(2)] (1) [Ni(Hppith)(2)] (2) and [Ni(mppcdt)(2)] (3) crystallize in monoclinic, orthorhombic, monoclinic and triclinic system with space group P21/n, Icab, C2/c and P (1) over bar, respectively. The nitrogen and sulfur donor sites of the bidentate ligands chelate Ni(II) forming two five-membered CSN2M chelate rings in the complex 1, two six membered C2SN2M rings in complex 2 and the sulfur donor sites of the bidentate ligand chelate Ni(II) forming two four membered CS2M rings in complex 3. The Ni(II) complexes are diamagnetic and have distorted square planar geometry. The crystal structure of the complexes are stabilized by various types of inter and intramolecular extended hydrogen bonding providing supramolecular framework. Results obtained from quantum chemical calculations at the density functional theory level corroborate our experimental findings from IR and UV. The course of the thermal degradation of complexes 1,2 and 3 has been investigated by TG-DTA. Thermogravimetric analyses of the complexes indicate NIO/NIS as the end residue. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.07.012

文献信息

• DANILA G., REV. CHIM. (RSR), 1978, 29, NO 7, 623-625
  作者：DANILA G.

  DOI：——

  日期：——