S-butylisothiosemicarbazide hydroiodide | 71440-85-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: S-butylisothiosemicarbazide hydroiodide
• 英文别名: S-butylthiosemicarbazide hydro-iodide；S-butylthiosemicarbazide hydroiodide；butyl N'-aminocarbamimidothioate;hydroiodide
• CAS: 71440-85-2
• 化学式: C₅H₁₄N₃S*I
• 分子量: 275.157
• InChiKey: UFQMCJCVJNKCRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.54
• 重原子数：
  10.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 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-butylisothiosemicarbazide hydroiodide 、 草酸醛 在 碳酸氢钠 作用下， 以 水 为溶剂， 反应 0.17h， 以86%的产率得到3-butylthio-1,2,4-triazine
  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
• 作为产物：
  描述：

  1-碘丁烷 、 氨基硫脲 以 乙醇 为溶剂， 以65%的产率得到S-butylisothiosemicarbazide 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

• 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：——
• KONNO, SHOETSU;SAGI, MATAICHI;KIMURA, CHIHARU;KIKUCHI, JUNKO;YAMANAKA, HI+, J. PHARM. SOC. JAP., 108,(1988) N 2, 142-149
  作者：KONNO, SHOETSU、SAGI, MATAICHI、KIMURA, CHIHARU、KIKUCHI, JUNKO、YAMANAKA, HI+

  DOI：——

  日期：——