isopropyl-dithiocarbamic acid | 22292-08-6

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: isopropyl-dithiocarbamic acid
• 英文别名: Dithiokohlensaeure-isopropylamin；Isopropyl-dithiocarbamidsaeure；NoName_1695；propan-2-ylcarbamodithioic acid
• CAS: 22292-08-6
• 化学式: C₄H₉NS₂
• mdl: MFCD19217009
• 分子量: 135.254
• InChiKey: UCPWEJNQKVUTLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  45.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  isopropyl-dithiocarbamic acid 、 一氯丙酮 在 乙醇 作用下， 生成 3-异丙基-4-甲基-1,3-噻唑-2(3H)-硫酮
  参考文献：
  名称：

  168.乙炔反应。第三部分 氨基丁炔与二硫化碳的反应

  摘要：

  DOI：

  10.1039/jr9490000786
• 作为产物：
  描述：

  二硫化碳 、 异丙胺 在 β-环糊精 作用下， 以 水 为溶剂， 反应 0.01h， 生成 isopropyl-dithiocarbamic acid
  参考文献：
  名称：

  Application of the β-cyclodextrin supramolecules as a green accelerator hosts in one-step preparation of highly functionalised rhodanine scaffolds

  摘要：

  beta-Cyclodextrin (beta-CD) supramolecule was found to be a convenient, green and economical tool in one-pot synthesis of rhodanine scaffolds as a highly efficient mediating agent in aqueous media in which the reaction accelerated to complete in 15min and room temperature. In this work, amines reacted with equimolar ratio of CS2 (not excess ratio of CS2) and then with activated acetylenes in the presence of beta-CD in aqueous media.

  DOI：

  10.1080/10610278.2014.890200

文献信息

• Zahradnik; Zuman, Collection of Czechoslovak Chemical Communications, 1959, vol. 24, p. 1132,1136
  作者：Zahradnik、Zuman

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• Bafford,R.A. et al., Bulletin de la Societe Chimique de France, 1973, p. 971 - 977
  作者：Bafford,R.A. et al.

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• Synthesis, antifungal activities and molecular docking studies of novel 2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl dithiocarbamates
  作者：Yan Zou、Shichong Yu、Renwu Li、Qingjie Zhao、Xiang Li、Maocheng Wu、Ting Huang、Xiaoxun Chai、Honggang Hu、Qiuye Wu

  DOI：10.1016/j.ejmech.2014.01.009

  日期：2014.3

  A series of 2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl dithiocarbamates as new analogs of fluconazole were synthesized and their antifungal activities were evaluated. Among these compounds, 2a-f and 3a-q exhibited higher activities than fluconazole against nearly all fungi tested except Aspergillus fumigatus. Noticeably, the in vitro biological activities of 2b, 3a, 3c, 3h-k, and 3o-q against Candida species were much better than those of fluconazole and ketoconazole. Also, 2a-d, 3a-d, 3e-f, 3h-k, 3p and 3q showed higher activities against A. fumi than fluconazole. Computational docking experiments indicated that the inhibition of CYP51 involved a coordination bond with iron of the heme group, the hydrophilic H-bonding region, the hydrophobic region, and the narrow hydrophobic cleft. (C) 2014 Elsevier Masson SAS. All rights reserved.
• Pteridines. XI. The Structure of Wieland's “Bis-alloxazine”¹
  作者：E. C. Taylor、C. K. Cain、Harvey M. Loux

  DOI：10.1021/ja01636a041

  日期：1954.4
• Harris,R.L.N.; Oswald,L.T., Australian Journal of Chemistry, 1974, vol. 27, p. 1309 - 1316
  作者：Harris,R.L.N.、Oswald,L.T.

  DOI：——

  日期：——