3-thiocyanatophenothiazine | 31816-98-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 英文名称: 3-thiocyanatophenothiazine
• 英文别名: 3-Thiocyanophenothiazine；10H-Phenothiazin-3-yl thiocyanate
• CAS: 31816-98-5
• 化学式: C₁₃H₈N₂S₂
• 分子量: 256.352
• InChiKey: PEVHEVWTZJPNJL-UHFFFAOYSA-N

物化性质

• 熔点：
  116-119 °C(Solv: acetic acid (64-19-7); water (7732-18-5))
• 沸点：
  456.3±34.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  86.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-thiocyanatophenothiazine 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 生成 10H-phenothiazine-3-thiol
  参考文献：
  名称：

  Daneke,J.; Wanzlick,H.-W., Justus Liebigs Annalen der Chemie, 1970, vol. 740, p. 52 - 62

  摘要：

  DOI：
• 作为产物：
  描述：

  吩噻嗪 、 potassium thioacyanate 、 溴 生成 3-thiocyanatophenothiazine
  参考文献：
  名称：

  YARMUXAMETOVA, D. X.;SHTYRLINA, A. A.;DUBININA, N. P., ZH. OBSHCH. XIMII, 1983, 53, N 8, 1755-1757

  摘要：

  DOI：

文献信息

• Reactions of phenothiazine thiocyanate derivatives with dialkyldithiophosphoric acids
  作者：R. M. Kamalov、G. M. Makarov、O. N. Kataeva、R. Z. Musin、I. A. Litvinov、Kh. Al'-Akra、M. A. Pudovik

  DOI：10.1007/bf00965438

  日期：1991.2

  The addition products of dialkyldithiophosphoric acids to the C = N bond in 3-thiocyanatophenothiazine rearrange to give relatively more stable S-(3-phenothiazinyl)-N-dialkoxythiophosphoryldithiocarbamates. An analogous derivative, formed in the reaction of diethyldithiophosphoric acid with 3-thiocyanato-10-ethylphenothiazine, is unstable and decomposes to give 3-mercapto-10-ethylphenothiazine and diethylisothiocyanatothiophosphate. The main pathway in the reaction of dialkyldithiophosphoric acids with 10-(thiocyanatoacetyl)phenothiazine appears to be acid-catalyzed cyclization of the latter to give 4-(10-phenothiazinyl)-3-thiazolin-2-one. However, the formation of 3-dialkoxythiophosphoryl-4-thiazolidinone-2-thiones is also observed in these reactions; these products result from rearrangement of the addition products of dithio acids to C = N bonds, followed by subsequent heterocyclization via elimination of phenothiazine. The molecular structure of 3-diisopropoxythiophosphoryl-4-thiazolidinone-2-thione was investigated by x-ray structural analysis; the heterocyclic fragment in this molecule exists in an envelope conformation with the nitrogen atom deviating from the plane of the other four atoms.
• Synthesis and properties of certain n-propargylphenothiazines and their cation radicals
  作者：E. P. Konovalova、O. B. Tomilin、V. N. Yuzhalkin、�. P. Sanaeva

  DOI：10.1007/bf00538072

  日期：1993.10
• Yarmukhametova, D. Kh.; Shtyrlina, A. A.; Dubinina, N. P., Journal of general chemistry of the USSR, 1983, vol. 53, # 8, p. 1579 - 1581
  作者：Yarmukhametova, D. Kh.、Shtyrlina, A. A.、Dubinina, N. P.

  DOI：——

  日期：——
• Derivatives of 3-thiocyanophenothiazine
  作者：D. Kh. Yarmukhametova、G. Kh. Gil'manova、P. I. Buchin、I. V. Cheplanova

  DOI：10.1007/bf00758618

  日期：1986.5
• KAMALOV, R. M.;MAKAROV, G. M.;KATAEVA, O. N.;MUSIN, R. Z.;LITVINOV, I. A.+, IZV. AN CCCP. CEP. XIM.,(1991) N, S. 460-467
  作者：KAMALOV, R. M.、MAKAROV, G. M.、KATAEVA, O. N.、MUSIN, R. Z.、LITVINOV, I. A.+

  DOI：——

  日期：——