2-chlorobenzyl imidothiocarbamate | 14122-38-4

• 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: 2-chlorobenzyl imidothiocarbamate
• 英文别名: S-(2-chlorobenzyl)isothiourea；S-(2-chloro-benzyl)-isothiourea；S-(2-Chlor-benzyl)-isothioharnstoff；2-Chlor-α-guanylmercapto-toluol；2-Chlorobenzyl Carbamimidothioate；(2-chlorophenyl)methyl carbamimidothioate
• CAS: 14122-38-4
• 化学式: C₈H₉ClN₂S
• mdl: MFCD04225874
• 分子量: 200.692
• InChiKey: SFKYKNIIEFCNBX-UHFFFAOYSA-N

物化性质

• 沸点：
  315.9±44.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  75.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-氯苄溴 、 硫脲 在 乙醇 作用下， 生成 2-chlorobenzyl imidothiocarbamate
  参考文献：
  名称：

  Levy; Campbell, Journal of the Chemical Society, 1939, p. 1443

  摘要：

  DOI：

文献信息

• Structure-Activity Relationship Study of the Bacterial Actin-Like Protein MreB Inhibitors: Effects of Substitution of Benzyl Group in<i>S</i>-Benzylisothiourea
  作者：Noritaka IWAI、Takuya FUJII、Hirokatsu NAGURA、Masaaki WACHI、Tomoya KITAZUME

  DOI：10.1271/bbb.60443

  日期：2007.1.23

  We comprehensively investigated the effects of substitution of the benzyl group in S-benzylisothiourea derivatives on antibacterial activity, because we found previously that some substitutions enhanced it. A 2,4-Cl2-derivative was found to be the most effective compound, it was stronger than the original one in Gram-negative rod shaped-bacteria such as Escherichia coli and Salmonella typhimurium.

  我们全面研究了S-苄基异硫脲衍生物中苄基取代基对抗菌活性的影响，因为我们此前发现某些取代基能增强这一活性。我们发现2,4-二氯衍生物是最有效的化合物，它在革兰氏阴性杆菌如大肠杆菌和鼠伤寒沙门氏菌中的抗菌活性强于原化合物。
• The 2-Thiopseudourea [ILL], a New Local Anesthesiophore
  作者：B. M. Regan、F. T. Galysh、R. N. Morris

  DOI：10.1021/jm00316a028

  日期：1967.7
• INHIBITION OF CELL PROLIFERATION
  申请人：Sebti M. Said

  公开号：US20070254318A1

  公开（公告）日：2007-11-01

  The disclosed modulators of Rb:Raf-1 interactions are potent, selective disruptors of Rb:Raf-1 binding, with IC 50 values ranging from 80 nM to 500 nM. Further, these compounds are surprisingly effective in inhibiting a wide variety of cancer cells, including osteosarcoma, epithelial lung carcinoma, non-small cell lung carcinoma, three different pancreatic cancer cell lines, two different glioblastoma cell lines, metastatic breast cancer, melanoma, and prostate cancer. Moreover, the disclosed compounds effectively disrupt angiogenesis and significantly inhibited tumors in nude mice derived from human epithelial lung carcinoma tumors. Accordingly, the disclosed compounds, pharmaceutical compositions comprising the compounds, methods of inhibiting cell proliferation, methods of treating subjects with cancer, and methods of preparing the disclosed compounds are provided.
• US7855228B2
  申请人：——

  公开号：US7855228B2

  公开（公告）日：2010-12-21
• US8642278B2
  申请人：——

  公开号：US8642278B2

  公开（公告）日：2014-02-04