(2-羟基-1,1-二甲基-乙基)-硫脲 | 66892-31-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫脲类
• 中文名称: (2-羟基-1,1-二甲基-乙基)-硫脲
• 英文名称: (hydroxy-tert-butyl)-thiourea
• 英文别名: (2-Hydroxy-1,1-dimethyl-aethyl)-thioharnstoff；(Hydroxy-tert-butyl)-thioharnstoff；2-Methyl-2-thioureido-propan-1-ol；1-(1-hydroxy-2-methylpropan-2-yl)thiourea；N-(2-hydroxy-1,1-dimethylethyl)thiourea；N-(1-Hydroxy-2-methylpropan-2-yl)thiourea；(1-hydroxy-2-methylpropan-2-yl)thiourea
• CAS: 66892-31-7
• 化学式: C₅H₁₂N₂OS
• mdl: MFCD11506682
• 分子量: 148.229
• InChiKey: GCMJRAGXWMYMMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  90.4
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (2-羟基-1,1-二甲基-乙基)-硫脲 、 3-(2-溴乙酰基)苯甲腈 以 乙醇 为溶剂， 反应 4.0h， 以87%的产率得到3-{2-[(2-hydroxy-1,1-dimethylethyl)amino]-1,3-thiazol-4-yl}benzonitrile
  参考文献：
  名称：

  Imidazolidin-2-one derivatives useful as PR modulators

  摘要：

  以下结构的化合物被描述如下： 其中R1-R6，R10，m，V，X，Y，Z和Q在此处描述，或其药学上可接受的盐，异构体，代谢物或前药。这些化合物可用于治疗各种与激素有关的疾病，包括避孕，治疗或预防子宫肌瘤，子宫内膜异位症，功能性出血，子宫平滑肌瘤，多囊卵巢综合征，或激素依赖性癌症，提供激素替代疗法，刺激食欲或同步发情。

  公开号：

  US20080045577A1
• 作为产物：
  描述：

  N-[[[1-甲基-1-(羟基甲基)乙基]氨基]硫羰基]苯甲酰胺 在 lithium hydroxide 作用下， 生成 (2-羟基-1,1-二甲基-乙基)-硫脲
  参考文献：
  名称：

  BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE

  摘要：

  Formula I中的苯并氧杂环化合物，包括立体异构体、几何异构体、互变异构体、溶剂化合物、代谢物和其药学上可接受的盐，其中：Z1为CR1或N；Z2为CR2或N；Z3为CR3或N；Z4为CR4或N；其中（i）X1为N且X2为S，（ii）X1为S且X2为N，（iii）X1为CR7且X2为S，（iv）X1为S且X2为CR7；（v）X1为NR8且X2为N，（vi）X1为N且X2为NR8，（vii）X1为CR7且X2为O，（viii）X1为O且X2为CR7，（ix）X1为CR7且X2为C(R7)2，（x）X1为C(R7)2且X2为CR7；（xi）X1为N且X2为O，或（xii）X1为O且X2为N，用于抑制脂质激酶，包括p110α和PI3K的其他同工酶，并用于治疗由脂质激酶介导的癌症等疾病。公开了利用Formula I中的化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理状况的方法。

  公开号：

  US20110076291A1

文献信息

• Tricyclic oxazolidone derivatives useful as PR modulators
  申请人：Commons Thomas Joseph

  公开号：US20080045578A1

  公开（公告）日：2008-02-21

  Compounds of the following structure are described: wherein R 1 -R 6 , R 16 , m, V, W, X, Y, and Q are described herein, or a pharmaceutically acceptable salt, tautomer, metabolite or prodrug thereof. These compounds are useful for treating a variety of hormone-related conditions including contraception, treating or preventing fibroids, endometriosis, dysfunctional bleeding, uterine leiomyomata, polycystic ovary syndrome, or hormone-dependent carcinomas, providing hormone replacement therapy, stimulating food intake or synchronizing estrus.

  以下结构的化合物被描述如下： 其中R1-R6，R16，m，V，W，X，Y和Q在此处描述，或其药学上可接受的盐，异构体，代谢物或前药。这些化合物可用于治疗各种激素相关疾病，包括避孕，治疗或预防子宫肌瘤，子宫内膜异位症，功能性出血，子宫平滑肌瘤，多囊卵巢综合征，或激素依赖性癌症，提供激素替代疗法，刺激食欲或同步发情。
• Oxazolidone derivatives as PR modulators
  申请人：Commons Thomas Joseph

  公开号：US20080045556A1

  公开（公告）日：2008-02-21

  Compounds of the following structure are described: wherein R 1 , R 2 , R 5 , R 6 , V, X, Y, Z and Q are described herein, or a pharmaceutically acceptable salt, tautomer, metabolite or prodrug thereof. These compounds are useful for treating a variety of hormone-related conditions including contraception, treating or preventing fibroids, endometriosis, dysfunctional bleeding, uterine leiomyomata, polycystic ovary syndrome, or hormone-dependent carcinomas, providing hormone replacement therapy, stimulating food intake or synchronizing estrus.

  以下结构的化合物被描述如下： 其中R1、R2、R5、R6、V、X、Y、Z和Q在此处描述，或其药学上可接受的盐、异构体、代谢物或前药。这些化合物可用于治疗多种与激素有关的疾病，包括避孕、治疗或预防子宫肌瘤、子宫内膜异位症、功能性出血、子宫平滑肌瘤、多囊卵巢综合征、激素依赖性癌症、提供激素替代疗法、促进食欲或同步发情。
• Oxazolidine derivatives as PR modulators
  申请人：Commons Thomas Joseph

  公开号：US20080045579A1

  公开（公告）日：2008-02-21

  Compounds of the following structure are described: wherein R 1 -R 6 , m, V, W, X, Y, Z and Q are described herein, or a pharmaceutically acceptable salt, tautomer, metabolite or prodrug thereof. These compounds are useful for treating a variety of hormone-related conditions including contraception, treating or preventing fibroids, endometriosis, dysfunctional bleeding, uterine leiomyomata, polycystic ovary syndrome, or hormone-dependent carcinomas, providing hormone replacement therapy, stimulating food intake or synchronizing estrus.

  以下结构的化合物被描述如下： 其中R1-R6，m，V，W，X，Y，Z和Q在此处描述，或其药学上可接受的盐，异构体，代谢物或前药。这些化合物可用于治疗各种与激素相关的疾病，包括避孕，治疗或预防子宫肌瘤，子宫内膜异位症，功能性出血，子宫平滑肌瘤，多囊卵巢综合征，或激素依赖性癌症，提供激素替代疗法，刺激食欲或同步发情。
• Imidazolidin-2-one derivatives useful as PR modulators
  申请人：Commons Thomas Joseph

  公开号：US20080045577A1

  公开（公告）日：2008-02-21

  Compounds of the following structure are described: wherein R 1 -R 6 , R 10 , m, V, X, Y, Z and Q are described herein, or a pharmaceutically acceptable salt, tautomer, metabolite or prodrug thereof. These compounds are useful for treating a variety of hormone-related conditions including contraception, treating or preventing fibroids, endometriosis, dysfunctional bleeding, uterine leiomyomata, polycystic ovary syndrome, or hormone-dependent carcinomas, providing hormone replacement therapy, stimulating food intake or synchronizing estrus.

  以下结构的化合物被描述如下： 其中R1-R6，R10，m，V，X，Y，Z和Q在此处描述，或其药学上可接受的盐，异构体，代谢物或前药。这些化合物可用于治疗各种与激素有关的疾病，包括避孕，治疗或预防子宫肌瘤，子宫内膜异位症，功能性出血，子宫平滑肌瘤，多囊卵巢综合征，或激素依赖性癌症，提供激素替代疗法，刺激食欲或同步发情。
• Benzoxepin PI3K inhibitor compounds and methods of use
  申请人：F. Hoffman-La Roche AG

  公开号：US08263633B2

  公开（公告）日：2012-09-11

  Benzoxepin compounds of Formula I, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, wherein: Z1 is CR1 or N; Z2 is CR2 or N; Z3 is CR3 or N; Z4 is CR4 or N; and where (i) X1 is N and X2 is S, (ii) X1 is S and X2 is N, (iii) X1 is CR7 and X2 is S, (iv) X1 is S and X2 is CR7; (v) X1 is NR8 and X2 is N, (vi) X1 is N and X2 is NR8, (vii) X1 is CR7 and X2 is O, (viii) X1 is O and X2 is CR7, (ix) X1 is CR7 and X2 is C(R7)2, (x) X1 is C(R7)2 and X2 is CR7; (xi) X1 is N and X2 is O, or (xii) X1 is O and X2 is N, are useful for inhibiting lipid kinases including p110 alpha and other isoforms of PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I中的苯并噁唑化合物，包括立体异构体、几何异构体、互变异构体、溶剂化物、代谢物和药学上可接受的盐，其中：Z1为CR1或N；Z2为CR2或N；Z3为CR3或N；Z4为CR4或N；其中（i）X1为N且X2为S，（ii）X1为S且X2为N，（iii）X1为CR7且X2为S，（iv）X1为S且X2为CR7；（v）X1为NR8且X2为N，（vi）X1为N且X2为NR8，（vii）X1为CR7且X2为O，（viii）X1为O且X2为CR7，（ix）X1为CR7且X2为C（R7）2，（x）X1为C（R7）2且X2为CR7；（xi）X1为N且X2为O，或（xii）X1为O且X2为N，对于抑制脂质激酶包括p110α和其他PI3K的亚型，并用于治疗由脂质激酶介导的癌症等疾病是有用的。公式I化合物的使用方法，用于哺乳动物细胞中的体外、原位和体内诊断、预防或治疗此类疾病，或相关的病理条件。