1-环戊基硫脲 | 102936-57-2

• 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-环戊基硫脲
• 英文名称: cyclopentylthiourea
• 英文别名: 1-cyclopentylthiourea
• CAS: 102936-57-2
• 化学式: C₆H₁₂N₂S
• mdl: MFCD01764323
• 分子量: 144.241
• InChiKey: VEJCUYXHMQFYGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  70.1
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 海关编码：
  2930909090
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Cyclopentylthiourea
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: N-Cyclopentylthiourea
CAS number: 102936-57-2

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C6H12N2S
Molecular weight: 144.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-环戊基硫脲 在 吡啶 、 sodium hydroxide 作用下， 以 甲醇 、 乙二醇甲醚 为溶剂， 生成 N-cyclopentyl-4-methyl-5-(2-((5-(4-methylpiperazin-1-yl)pyridin-2-yl)amino)pyrimidin-4-yl)thiazol-2-amine
  参考文献：
  名称：

  高效，选择性和口服生物利用度的4-噻唑-N-（吡啶-2-基）嘧啶-2-胺细胞周期蛋白依赖性激酶4和6抑制剂作为抗癌候选药物：设计，合成和评估

  摘要：

  依赖细胞周期蛋白D的激酶（CDK4和CDK6）调节细胞周期进入S期的进入，并且是抗癌药物发现的有效靶点。本文中，我们详细介绍了一系列新型的4-噻唑-N-（吡啶-2-基）嘧啶-2-胺衍生物，它们是CDK4和CDK6的高效抑制剂。药物化学优化产生了83种具有选择性的口服生物利用抑制剂分子。重复口服83可以明显抑制MV4-11急性骨髓性白血病小鼠异种移植物中的肿瘤生长，而对体重没有负面影响，并且没有任何临床毒性迹象。数据值得83作为临床开发候选者。

  DOI：

  10.1021/acs.jmedchem.6b01670
• 作为产物：
  描述：

  环戊胺 在 氨 、 三乙胺 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 21.17h， 生成 1-环戊基硫脲
  参考文献：
  名称：

  一种作为CDK2抑制剂的2-胺基噻唑嘧啶的 合成方法

  摘要：

  本发明涉及有机合成及药物技术领域，具体公开了一种作为CDK/2抑制剂的2‑胺基噻唑嘧啶的合成方法。合成步骤为：氨基转化为异硫氰酸酯、与伯胺反应生成硫脲、Hantzsch噻唑合成反应，氟化反应以及烯胺酮与盐酸胍的缩合形成嘧啶环。该法经过5步反应，总收率达到35％‑48％。本发明的优点在于：在氟化部分，采用光催化来代替传统的氟化方法，整个工艺的产率大大增加，在氟化这步反应使得产率从35％提高至85％，而且相对于传统在低温冰盐浴中氟化方法，该法条件更温和，只需在室温下进行，是一条合成CDK/2抑制剂2‑胺基噻唑嘧啶的较佳的工艺。

  公开号：

  CN111777604B
• 作为试剂：
  描述：

  (9ci)-n-环戊基-n-(1,1-二甲基乙基)-硫脲 在 ice 、 碳酸氢钠 、 乙酸乙酯 、 水 、 Brine 、 magnesium sulfate 、 1-环戊基硫脲 作用下， 以 盐酸 、 ethyl acetate n-hexane 为溶剂， 反应 0.67h， 以to obtain the crude N-cyclopentylthiourea as a beige solid (2.46 g crude)的产率得到1-环戊基硫脲
  参考文献：
  名称：

  Macrocyclic peptides active against the hepatitis C virus

  摘要：

  本发明涵盖了公式I的大环化合物，该化合物在体外和细胞测定中对丙型肝炎病毒的NS3蛋白酶具有活性。 其中，W，R21，R22，R3，R4，D和A如此处所定义，或其药学上可接受的盐或酯。

  公开号：

  US20040002448A1

文献信息

• [EN] HEPATITIS C INHIBITOR COMPOUNDS<br/>[FR] COMPOSES INHIBITEURS DE L'HEPATITE C
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2004103996A1

  公开（公告）日：2004-12-02

  Compounds of formula (I): wherein B, X, R3, L0, L1, L2, R2, R1 and RC are defined herein. The compounds are useful as inhibitors of HCV NS3 protease for the treatment of hepatitis C viral infection.

  公式（I）的化合物：其中B、X、R3、L0、L1、L2、R2、R1和RC的定义如本文所述。这些化合物可用作丙型肝炎病毒NS3蛋白酶的抑制剂，用于治疗丙型肝炎病毒感染。
• [EN] CYSTEINE PROTEASE INHIBITORS<br/>[FR] INHIBITEURS DE CYSTEINE PROTEASE
  申请人：MEDIVIR AB

  公开号：WO2005066180A1

  公开（公告）日：2005-07-21

  A compound of the formula (II) wherein one of R1 and R2 is halo and the other is H or halo; R3 is C1-C4 straight or branched chain, optionally fluorinated, alkyl; R4 is H; or R3 together with R4 and the adjoining backbone carbon defines: a spiro-C5-C7 cycloalkyl, optionally substituted with 1 to 3 substituents selected from halo, hydroxyl, C1-C4 alkyl or C1-C4 haloalkyl; or optionally bridged with a methylene group; or a C4-C6 saturated heterocycle having a hetero atom selected from O, NRa, S, S(=O)2 ; where Ra is H, C1-C4 alkyl or CH3C(=O); R5 is independently selected from H or methyl; E is -C(=O)-, -S(=O)m-, -NR5S(=O)m-, -NR5C(=O)-, -OC(=O)-, R6 is a stable, optionally substituted, monocyclic or bicyclic, carbocycle or hetorocycle; m is independently 0,1 or 2; are inhibitors of cathepsin K and useful in the treatment or prophylaxis of osteoporosis.

  一个公式为(II)的化合物，其中R1和R2中的一个是卤素，另一个是H或卤素；R3是C1-C4直链或支链，可选择氟代的烷基；R4是H；或者R3与R4和相邻的骨架碳一起定义：一个螺环C5-C7环烷基，可选地用1至3个卤素、羟基、C1-C4烷基或C1-C4卤代烷基中的取代基取代；或者可选地用亚甲基桥接；或者是一个具有O、NRa、S、S(=O)2等异原子的C4-C6饱和杂环；其中Ra是H、C1-C4烷基或CH3C(=O)；R5独立地选择自H或甲基；E是-C(=O)-、-S(=O)m-、-NR5S(=O)m-、-NR5C(=O)-、-OC(=O)-；R6是稳定的、可选择取代的、单环或双环的、碳环或杂环；m独立地为0、1或2；是猫hepsin K的抑制剂，并且在骨质疏松症的治疗或预防中有用。
• Hepatitis C inhibitor tri-peptides
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20030187018A1

  公开（公告）日：2003-10-02

  Disclosed herein are compounds of formula (1): 1 wherein R 1 is hydroxy or NHSO 2 R 1A wherein R 1A is (C 1-8 )alkyl, (C 3-7 )cycloalkyl or {(C 1-6 )alkyl-(C 3-7 )cycloalkyl}, which are all optionally substituted from 1 to 3 times with halo, cyano, nitro, O—(C 1-6 )alkyl, amido, amino or phenyl, or R 1A is C 6 or C 10 aryl which is optionally substituted from 1 to 3 times with halo, cyano, nitro, (C 1-6 )alkyl, O—(C 1-6 ) alkyl, amido, amino or phenyl; R 2 is (C 4-6 )cycloalkyl; R 3 is t-btuyl or (C 5-6 ) cycloalkyl and R 4 is (C 4-6 )cycloalkyl; or a pharmaceutically acceptable salt thereof. The compounds are useful as inhibitors of HCV NS3 protease.

  本文揭示了式（1）的化合物： 其中R1是羟基或NHSO2R1A，其中R1A是（C1-8）烷基，（C3-7）环烷基或{（C1-6）烷基-（C3-7）环烷基}，这些都可以选择性地用卤素，氰基，硝基，O-（C1-6）烷基，酰胺，氨基或苯基取代1至3次，或者R1A是C6或C10芳基，该芳基可以选择性地用卤素，氰基，硝基，（C1-6）烷基，O-（C1-6）烷基，酰胺，氨基或苯基取代1至3次；R2是（C4-6）环烷基；R3是叔丁基或（C5-6）环烷基，R4是（C4-6）环烷基；或其药学上可接受的盐。这些化合物可用作HCV NS3蛋白酶的抑制剂。
• [EN] SUBSTITUTED THIAZOLE AND PYRIMIDINE DERIVATIVES AS MELANOCORTIN RECEPTOR MODULATORS<br/>[FR] DERIVES DE THIAZOLE ET DE PYRIMIDINE SUBSTITUES, MODULATEURS DES RECEPTEURS DE LA MELANOCORTINE
  申请人：TRANSTECH PHARMA INC

  公开号：WO2005103022A1

  公开（公告）日：2005-11-03

  The present invention provides substituted thiazole and pyrimidine derivatives of Formula (I), methods of their preparation, pharmaceutical compositions comprising the compounds of Formula (I), and methods of use in treating human or animal disorders. The compounds of the invention can be useful as inhibitors of action of AgRP on a melanocortin receptor and thus can be useful for the management, treatment, control, or the adjunct treatment of diseases which may be responsive to the modulation of melanocortin receptors including obesity-related disorders.

  本发明提供了式（I）的取代噻唑和嘧啶衍生物，其制备方法，包括式（I）化合物的药物组合物，以及在治疗人类或动物疾病中的应用方法。本发明的化合物可用作对AgRP对黑素皮质激素受体的作用的抑制剂，因此可用于管理、治疗、控制或辅助治疗对黑素皮质激素受体调节可能产生响应的疾病，包括与肥胖相关的疾病。
• [EN] FUSED 1,2,4-THIADIAZINE DERIVATIVES, THEIR PREPARATION AND USE<br/>[FR] DERIVES DE 1,2,4-THIADIAZINE FUSIONNEE, LEUR PREPARATION ET UTILISATION
  申请人：NOVO NORDISK A/S

  公开号：WO1999003861A1

  公开（公告）日：1999-01-28

  (EN) 1,2,4-Thiadiazine and 1,4-thiazine derivates represented by formula (I) wherein A, B, D, R1, R2, R3 and R4 are defined in the description, compositions thereof and methods for preparing the compounds are described. The compounds are useful in the treatment of diseases of the central nervous system, the cardiovascular system, the pulmonary system, the gastrointestinal system and the endocrinological system.(FR) L'invention concerne des dérivés de 1,2,4-thiadiazine et de 1,4-thiazine représentés par la formule (I), dans laquelle A, B, D, R1, R2, R3 et R4 sont tels que définis dans le descriptif. L'invention concerne en outre des compositions de ces dérivés et des procédés de préparation des composés. Les composés sont utiles dans le traitement de maladies du système nerveux central, l'appareil cardio-vasculaire, le système pulmonaire, l'appareil digestif et le système endocrinien.

  1,2,4-噻二嗪和1,4-噻嗪衍生物的化学式(I)如下，其中A、B、D、R1、R2、R3和R4的定义详见说明书。该发明还涉及这些衍生物的组合物和制备方法。这些化合物在治疗中枢神经系统、心血管系统、肺系统、消化系统和内分泌系统疾病方面具有用途。