N-[(2,4,6-trimethylphenyl)sulfonyl]-(S)-methylisothiourea | 930121-59-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[(2,4,6-trimethylphenyl)sulfonyl]-(S)-methylisothiourea
• 英文别名: 2-Methyl-1-(2,4,6-trimethylphenylsulfonyl)-2-thiopseudourea；methyl N'-(2,4,6-trimethylphenyl)sulfonylcarbamimidothioate
• CAS: 930121-59-8
• 化学式: C₁₁H₁₆N₂O₂S₂
• 分子量: 272.392
• InChiKey: OTXKPRSEBPUOAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-[(2,4,6-trimethylphenyl)sulfonyl]-(S)-methylisothiourea 、 benzyloxycarbonyl isocyanate 以 四氢呋喃 为溶剂， 以94%的产率得到N-[(2,4,6-trimethylphenyl)sulfonyl]-N'-benzyloxycarbonyl-(S)-methylisothiourea
  参考文献：
  名称：

  A Janus-Wedge DNA Triplex with A-W₁-T and G-W₂-C Base Triplets

  摘要：

  A new type of double-stranded DNA targeting format by formation of a Janus-Wedge (J-W) triple helix is described. The "wedge" residue W-1 is used for A-T and T-A base pairs while W-2 is used for G-C and C-G base pairs. Both wedge residues are attached to a PNA backbone that is designed to insert the probe strand into double-stranded DNA and base pair with bothe Watson-Crick faces. To study the stability of such an assembly, we have examined the formation of the J-W triplex with various sequences.

  DOI：

  10.1021/ja804607v
• 作为产物：
  描述：

  2,4,6-三甲基苯磺酰氯 、 Methylthioharnstoff 在 sodium hydroxide 作用下， 以 二氯甲烷 为溶剂， 以74.2%的产率得到N-[(2,4,6-trimethylphenyl)sulfonyl]-(S)-methylisothiourea
  参考文献：
  名称：

  A Janus-Wedge DNA Triplex with A-W₁-T and G-W₂-C Base Triplets

  摘要：

  A new type of double-stranded DNA targeting format by formation of a Janus-Wedge (J-W) triple helix is described. The "wedge" residue W-1 is used for A-T and T-A base pairs while W-2 is used for G-C and C-G base pairs. Both wedge residues are attached to a PNA backbone that is designed to insert the probe strand into double-stranded DNA and base pair with bothe Watson-Crick faces. To study the stability of such an assembly, we have examined the formation of the J-W triplex with various sequences.

  DOI：

  10.1021/ja804607v

文献信息

• Synthesis of N-[N 1-(2,4,6-Trimethylphenylsulfonyl)-carbamimidoyl]-l-proline
  作者：S. V. Burov、Yu. E. Moskalenko、E. F. Panarin

  DOI：10.1134/s1070363206040311

  日期：2006.4