S-ethylisothiosemicarbazone hydroiodide | 58255-35-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: S-ethylisothiosemicarbazone hydroiodide
• 英文别名: S-ethylisothiosemicarbazide hydroiodide；S-ethylthiosemicarbazide hydro-iodide；Ethyl thiocarbazimidate hydroiodide；ethyl N'-aminocarbamimidothioate;hydroiodide
• CAS: 58255-35-9
• 化学式: C₃H₁₀N₃S*I
• 分子量: 247.103
• InChiKey: XIWZUMMBBRRJGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.76
• 重原子数：
  8.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  61.9
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  S-ethylisothiosemicarbazone hydroiodide 、 邻香草醛 以 乙醇 为溶剂， 以75%的产率得到3-methoxy-2-hydroxobenzaldehyde S-ethylisothiosemicarbazone
  参考文献：
  名称：

  三齿ONN供体异硫半碳脲的铜（II）和钼（VI）配合物：合成，表征，X射线，TGA和DFT

  摘要：

  摘要以稳定的产率制备了具有席夫碱配体3-甲氧基-2-羟基苯甲醛S-乙基-异硫半脲（H2L）的稳定的Cu（II）和Mo（VI）配合物。通过分析和光谱技术对复合物进行了充分表征。X射线单晶晶体学分析表明，铜和钼配合物分别具有扭曲的正方形平面和八面体几何形状。H2L充当三齿ONN供体配体。配体分别以单负（酰胺）和二负（亚氨基）的形式存在于Cu（II）和Mo（VI）配合物中。配合物的热重分析表明，CuO和MoO3为残留物。通过DFT计算得出的用于结构优化和振动频率的参数与实验数据非常吻合。

  DOI：

  10.1016/j.poly.2016.05.018
• 作为产物：
  描述：

  碘乙烷 、 氨基硫脲 以 乙醇 为溶剂， 以93%的产率得到S-ethylisothiosemicarbazone hydroiodide
  参考文献：
  名称：

  3-Alkylthio-1,2,4-triazine dimers with potent antimalarial activity

  摘要：

  We report on the discovery of 3-alkylthio-1,2,4-triazine dimers that are potently toxic to Plasmodium falciparum, with single digit nanomolar activity, and up to several thousand-fold lower toxicity to mammalian cells. They are equipotent against chloroquine-resistant strains of P. falciparum. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.065

文献信息

• Substituted aminobenzylideneamino guanidine compounds
  申请人：American Cyanamid Company

  公开号：US03941825A1

  公开（公告）日：1976-03-02

  The preparation of 1-amino-3-(4- and 3,4-substituted benzylideneamino)guanidine and the acid addition salts thereof, and their use as intermediates in the preparation of 1,3-bis(4- and 3,4-substituted benzylideneamino)guanidines and their acid addition salts. The final compounds prepared from the present intermediates have antiprotozoal activity particularly against coccidiosis and malaria.

  1-氨基-3-(4-和3,4-取代苯基亚胺基)脲及其酸盐的制备，以及它们作为1,3-双(4-和3,4-取代苯基亚胺基)脲及其酸盐制备中间体的使用。从这些中间体制备的最终化合物具有抗原虫活性，特别是针对球虫病和疟疾。
• Substituted aminochlorobenzylamino guanidine compounds
  申请人：American Cyanamid Company

  公开号：US03992446A1

  公开（公告）日：1976-11-16

  The preparation of 1-amino-3-(4- and 3,4-substituted benzylideneamino)guanidine and the acid addition salts thereof, and their use as intermediates in the preparation of 1,3-bis-(4- and 3,4-substituted benzylideneamino)guanidines and their acid addition salts. The final compounds prepared from the present intermediates have antiprotozoal activity particularly against coccidiosis and malaria.

  1-氨基-3-(4-和3,4-取代苄亚胺基)脲及其酸加成盐的制备，以及它们作为1,3-双(4-和3,4-取代苄亚胺基)脲及其酸加成盐的中间体的用途。从当前中间体制备的最终化合物具有抗原虫活性，特别是对球虫病和疟疾。
• Yamol'skaya, M. A.; Shames, A. I.; Gerbeleu, N. V., Russian Journal of Inorganic Chemistry, 1991, vol. 36, p. 824 - 827
  作者：Yamol'skaya, M. A.、Shames, A. I.、Gerbeleu, N. V.

  DOI：——

  日期：——
• Transition metal complexes with thiosemicarbazide-based ligands. 14. Iron(IV) complexes with 2,4-pentanedione bis(S-alkylisothiosemicarbazone). Crystal and molecular structure of iodo{2,4-pentanedione bis(S-ethylisothiosemicarbazonato)(3-)}iron(IV)
  作者：N. V. Gerbeleu、Yu. A. Simonov、V. B. Arion、V. M. Leovac、K. I. Turta、K. M. Indrichan、D. I. Gradinaru、V. E. Zavodnik、T. I. Malinovskii

  DOI：10.1021/ic00041a019

  日期：1992.7

  A method of template synthesis yielded the following complexes of iron(IV) and 2,4-pentanedione bis(S-alkylisothiosemicarbazone) (H3R2L): [Fe(R2L)I], R = CH3 (1), C2H5 (2), n-C3H7 (3), and n-C4H9 (4). The X-ray analysis of 2 showed the crystal belongs to the triclinic system, space group P1BAR, with a = 8.622 (1) angstrom, b = 8.764 (1) angstrom, c = 13.058 (1) angstrom, alpha = 73.38 (1)-degrees, beta = 85.87 (1)-degrees gamma = 68.96 (1)-degrees, d(calc) = 1.805 g cm-3, Z = 2, and molecular formula C11H19FeIN6S2. The structure was solved by direct method using SHELXS-86 and refined anisotropically by the least-squares method, employing 2137 unique reflections with I greater-than-or-equal-to 3 sigma(I). The hydrogen atoms were located and refined by isotropic approximation. The final R was 0.022. Compound 2 has a square-pyramidal structure with the quadridentate ligand (R2L)3- in the plane of thc central ion (deviation from the pyramid base plane 0.389 angstrom) and I- in the apical position. The results from magnetic measurements and Mossbauer spectra for 1-4 indicate the S = 1 state for the central ion. The complexes were also characterized by mass spectrometry.
• Gerbeleu, N. V.; Arion, V. B.; Indrichan, K. M., Russian Journal of Inorganic Chemistry, 1985, vol. 30, p. 1613 - 1616
  作者：Gerbeleu, N. V.、Arion, V. B.、Indrichan, K. M.

  DOI：——

  日期：——