1-己基-3-甲基硫脲 | 53393-06-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫脲类
• 中文名称: 1-己基-3-甲基硫脲
• 英文名称: N-hexyl-N'-methylthiourea
• 英文别名: 1-hexyl-3-methyl-thiourea；1-hexyl-3-methylthiourea
• CAS: 53393-06-9
• 化学式: C₈H₁₈N₂S
• mdl: MFCD06088010
• 分子量: 174.31
• InChiKey: BAJLGZYEGJXSEB-UHFFFAOYSA-N

物化性质

• 沸点：
  232.3±23.0 °C(Predicted)
• 密度：
  0.951±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  11
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.875
• 拓扑面积：
  56.2
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-己基-3-甲基硫脲 在 sodium acetate 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 78.0h， 生成 N-cyano-N'-hexyl-N''-methylguanidine
  参考文献：
  名称：

  Antiulcer agents. 4-Substituted 2-guanidinothiazoles: reversible, competitive, and selective inhibitors of gastric H+,K+-ATPase

  摘要：

  A series of 4-substituted 2-guanidinothiazoles has been found to inhibit the gastric proton-pump enzyme H+,K(+)-ATPase. In general, these compounds were reversible inhibitors of canine gastric H+,K(+)-ATPase, competitive at the K+ site, and selective relative to canine renal Na+,K(+)-ATPase. Structure-activity relationship (SAR) studies on this series revealed no general replacement for the guanidinothiazole. On the other hand, use of pyrrolyl, phenyl, and indolyl groups as the C-4 substituent yielded active compounds. Extensive studies of substitution patterns on these 4-aryl groups led to more active compounds, but no consistent SAR became apparent. Monosubstitution of the guanidine and substitution of the thiazole at C-5 both often led to increased activity, but combining these changes generated compounds less active than the parents. Despite 100-fold improvement in in vitro inhibitory potency, only a 3-fold increase in gastric antisecretory activity in rats was observed for these agents.

  DOI：

  10.1021/jm00164a012
• 作为产物：
  描述：

  正己胺 、 异硫氰酸甲酯 以 丙酮 为溶剂， 以87%的产率得到1-己基-3-甲基硫脲
  参考文献：
  名称：

  Antiulcer agents. 4-Substituted 2-guanidinothiazoles: reversible, competitive, and selective inhibitors of gastric H+,K+-ATPase

  摘要：

  A series of 4-substituted 2-guanidinothiazoles has been found to inhibit the gastric proton-pump enzyme H+,K(+)-ATPase. In general, these compounds were reversible inhibitors of canine gastric H+,K(+)-ATPase, competitive at the K+ site, and selective relative to canine renal Na+,K(+)-ATPase. Structure-activity relationship (SAR) studies on this series revealed no general replacement for the guanidinothiazole. On the other hand, use of pyrrolyl, phenyl, and indolyl groups as the C-4 substituent yielded active compounds. Extensive studies of substitution patterns on these 4-aryl groups led to more active compounds, but no consistent SAR became apparent. Monosubstitution of the guanidine and substitution of the thiazole at C-5 both often led to increased activity, but combining these changes generated compounds less active than the parents. Despite 100-fold improvement in in vitro inhibitory potency, only a 3-fold increase in gastric antisecretory activity in rats was observed for these agents.

  DOI：

  10.1021/jm00164a012

文献信息

• 6-Epithioethyl-3-oxatricyclo (3.2.1.02.4) octane and process for preparation thereof
  申请人：NIPPON OIL CO. LTD.

  公开号：EP0452092A2

  公开（公告）日：1991-10-16

  6-Epithioethyl-3-oxatricyclo [3.2.1.02.4] octane, a novel compound, is prepared by reaction of the corresponding 6-epoxyethyl-3-oxatricyclo [3.2.1.02.4] octane with an ammonium or alkali or alkaline earth metal thiocyanate or a thiourea, and is useful as a monomer for preparation of, e.g., heat resistant plastics and plastics for optical use.

  6-环氧乙基-3-氧杂三环[3.2.1.02.4]辛烷是一种新型化合物，由相应的 6-环氧乙基-3-氧杂三环[3.2.1.02.4]辛烷与铵或碱或碱土金属硫氰酸盐或硫脲反应制备而成，可用作制备耐热塑料和光学塑料等的单体。
• BE626015
  申请人：——

  公开号：——

  公开（公告）日：——
• Biologische Stickstoffeliminationaus Betriebsabwässern der Metall-verarbeitung
  作者：Frank Buchheister、Ralf Schuch、Josef Winter

  DOI：10.1002/1522-2640(200003)72:3<277::aid-cite277>3.0.co;2-7

  日期：2000.3
• Seidel,M.C.; Boettner,F.E., Journal of Heterocyclic Chemistry, 1972, vol. 9, p. 231 - 234
  作者：Seidel,M.C.、Boettner,F.E.

  DOI：——

  日期：——
• US5153331A
  申请人：——

  公开号：US5153331A

  公开（公告）日：1992-10-06