1-(4-甲基苯基)-2-硫代二氢-4,6(1H,5H)-嘧啶二酮 | 28921-28-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-(4-甲基苯基)-2-硫代二氢-4,6(1H,5H)-嘧啶二酮
• 英文名称: 1-(p-Tolyl)-2-thiobarbituric acid
• 英文别名: 2-thioxo-1-p-tolyl-dihydro-pyrimidine-4,6-dione；1-p-Tolylthiobarbitursaeure；1-(4-Methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• CAS: 28921-28-0
• 化学式: C₁₁H₁₀N₂O₂S
• mdl: MFCD02192562
• 分子量: 234.279
• InChiKey: LWFJHKOZGOMKST-UHFFFAOYSA-N

物化性质

• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.181
• 拓扑面积：
  81.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  phenylcyanamide hydrochloride 、 1-(4-甲基苯基)-2-硫代二氢-4,6(1H,5H)-嘧啶二酮 以 丙酮 为溶剂， 以85%的产率得到S-((Phenylamino)formimidoyl)-1-(p-tolyl)-2-thiobarbituric acid hydrochloride
  参考文献：
  名称：

  S-[（（芳基氨基）甲酰亚胺基] -2-硫代巴比妥酸盐酸盐抗结核药的合成

  摘要：

  DOI：

  10.1021/je00039a038
• 作为产物：
  描述：

  对甲苯基硫脲 、 丙二酸二乙酯 生成 1-(4-甲基苯基)-2-硫代二氢-4,6(1H,5H)-嘧啶二酮
  参考文献：
  名称：

  摘要：

  The reaction of barbituric acid and its N-substituted derivatives and 2-thio analogs with cotarnine forms 5-(4-methoxy-6-methyl-5,6,7,8-tetrahildro-2H-1,3-methylenedioxy-[4,5-g]isoquinolinyl-1)barbituric acids, a new class of zwitter-ions, the structure of which was studied by H-1 and C-13 NMR spectroscopy and mass spectrometry. The prepared compounds exist in solution as stable intermolecular associates and have a complicated H-bonded structure.

  DOI：

  10.1023/a:1014821016904

文献信息

• SRIVASTAVA, PRAMOD, K.;TIWARL, USHA, K., J. CHEM. AND ENG. DATA, 1985, 30, N 1, 133-134
  作者：SRIVASTAVA, PRAMOD, K.、TIWARL, USHA, K.

  DOI：——

  日期：——
• Non-linear opticaly active molecules, their synthesis, and use
  申请人：McGinniss Vincent D.

  公开号：US20120059163A1

  公开（公告）日：2012-03-08

  In one aspect, the present invention provides a hyperpolarizable organic chromophore. The chromophore is a nonlinear optically active compound that includes a π-donor conjugated to a π-acceptor through a π-electron conjugated bridge. In other aspects of the invention, donor structures and acceptor structures are provided. In another aspect of the invention, a chromophore-containing polymer is provided. In one embodiment, the chromophore is physically incorporated into the polymer to provide a composite. In another embodiment, the chromophore is covalently bonded to the polymer, either as a side chain polymer or through crosslinking into the polymer. In other aspects, the present invention also provides a method for making the chromophore, a method for making the chromophore-containing polymer, and methods for using the chromophore and chromophore-containing polymer.
• ——
  作者：K. A. Krasnov、V. G. Kartsev、M. N. Yurova

  DOI：10.1023/a:1014821016904

  日期：——

  The reaction of barbituric acid and its N-substituted derivatives and 2-thio analogs with cotarnine forms 5-(4-methoxy-6-methyl-5,6,7,8-tetrahildro-2H-1,3-methylenedioxy-[4,5-g]isoquinolinyl-1)barbituric acids, a new class of zwitter-ions, the structure of which was studied by H-1 and C-13 NMR spectroscopy and mass spectrometry. The prepared compounds exist in solution as stable intermolecular associates and have a complicated H-bonded structure.
• Synthesis of S-[(arylamino)formimidoyl]-2-thiobarbituric acid hydrochloride antituberculous agents
  作者：Pramod K. Srivastava、Usha K. Tiwari

  DOI：10.1021/je00039a038

  日期：1985.1