(2,5-二甲基苯基)硫脲 | 16738-19-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (2,5-二甲基苯基)硫脲
• 英文名称: 1-(2,5-dimethylphenyl)thiourea
• 英文别名: (2,5-Dimethyl-phenyl)-thiourea；(2,5-dimethylphenyl)thiourea
• CAS: 16738-19-5
• 化学式: C₉H₁₂N₂S
• mdl: MFCD00041372
• 分子量: 180.274
• InChiKey: VSUIANYSDDKYJI-UHFFFAOYSA-N

物化性质

• 熔点：
  135 °C
• 沸点：
  288.2±50.0 °C(Predicted)
• 密度：
  1.200±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  70.1
• 氢给体数：
  2
• 氢受体数：
  1

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: (2,5-Dimethyl-phenyl)-thiourea
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: (2,5-Dimethyl-phenyl)-thiourea
CAS number: 16738-19-5

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C9H12N2S
Molecular weight: 180.3

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (2,5-二甲基苯基)硫脲 在 一水合肼 作用下， 反应 2.5h， 生成 N-(2,5-二甲基苯基)肼硫代甲酰胺
  参考文献：
  名称：

  设计，合成和生物学评估新型半碳水化合物-硒代色氮-4-酮杂化物作为有效的抗真菌剂。

  摘要：

  通过分子杂交的方法，设计合成了一系列新颖的2，3-二氢-4 H -1-苯并硒啉-4-酮（硫代）半碳zone酮衍生物。所有目标化合物均通过HRMS和NMR进行了表征，并针对五种病原菌株评估了其体外抗真菌活性。与前体硒代苯并二氢吡喃-4-酮相比，本研究中的杂化分子显示出显着的抗真菌活性。值得注意的是，化合物B8对除烟曲霉以外的其他菌株均表现出显着的抗真菌活性（白色念珠菌为0.25μg/ mL，新隐球菌为2μg/ mL，玉米芽孢杆菌为8μg / mL）。氟康唑敏感菌株白色念珠菌（Candida albicans）的浓度为2μg/ mL ）。此外，化合物B8，B9和C2还显示出对四种氟康唑耐药菌株的最有效活性。特别地，杂合分子B8对耐氟康唑的菌株的MIC值在0.5-2μg/ mL的范围内。因此，本研究中的分子杂交方法为抗真菌药物的开发提供了新思路。

  DOI：

  10.1016/j.bmcl.2019.126726
• 作为产物：
  描述：

  2,5-二甲基苯异硫氰酸酯 在 乙醇 、 氨 、 水 作用下， 生成 (2,5-二甲基苯基)硫脲
  参考文献：
  名称：

  Dyson; George, Journal of the Chemical Society, 1924, vol. 125, p. 1704

  摘要：

  DOI：

文献信息

• Mechanochemical solid-state synthesis of 2-aminothiazoles, quinoxalines and benzoylbenzofurans from ketones by one-pot sequential acid- and base-mediated reactions
  作者：Honnappa Nagarajaiah、Abhaya Kumar Mishra、Jarugu Narasimha Moorthy

  DOI：10.1039/c6ob00351f

  日期：——

  ball-milling conditions – were set up for a sequential base-mediated condensation reaction with thiourea/thiosemicarbazides, o-phenylenediamine and salicylaldehyde to afford 2-aminothiazoles, 2-hydrazinylthiazoles, quinoxalines and benzoylbenzofurans, respectively, in respectable yields. The viability of one-pot sequential acid- and base-mediated reactions in the solid state under ball-milling conditions

  α氯酮-通过用三氯异氰尿酸（TCCA）在存在酮的原子经济氯化得到的p被设置为与硫脲/氨基硫脲，顺序碱介导的缩合反应- -tsa球磨条件下ö -苯二胺和水杨醛分别以可观的收率得到2-氨基噻唑，2-肼基噻唑，喹喔啉和苯甲酰基苯并呋喃。因此证明了在球磨条件下一锅顺序酸和碱介导的固态反应的可行性。
• OPIOID RECEPTOR MODULATORS AND USE THEREOF
  申请人：National Health Research Institutes

  公开号：US20170056377A1

  公开（公告）日：2017-03-02

  Disclosed is an in vitro screening method for identifying an antagonist-to-agonist allosteric modifier of a mu-opioid receptor and an in vivo method for confirming that a test compound is such a modifier of a mu-opioid receptor. Also disclosed is a method for treating an opioid receptor-associated condition using a compound of Formula (I) and a pharmaceutical composition containing the same.

  揭示了一种体外筛选方法，用于识别μ-阿片受体的拮抗剂-激动剂异位调节剂，并揭示了一种体内方法，用于确认测试化合物是否为μ-阿片受体的这种调节剂。还揭示了一种使用式（I）化合物和含有该化合物的药物组合物治疗阿片受体相关疾病的方法。
• Synthesis and Biological Activities of New 1,4-Benzothiazine Derivatives.
  作者：Masahiro KAJINO、Katsutoshi MIZUNO、Hiroyuki TAWADA、Yumiko SHIBOUTA、Kohei NISHIKAWA、Kanji MEGURO

  DOI：10.1248/cpb.39.2888

  日期：——

  (4-phenyl-1-piperazinyl)alkyl moieties at the 2-position were synthesized and tested for calcium antagonistic and calmodulin antagonistic activities. Antihypertensive effects in spontaneously hypertensive rats were also evaluated. In general, these compounds were rather weak calcium channel blockers, although, in contrast, many of them had moderate to potent calmodulin antagonistic activity, and 2-[3-

  合成了新的2H-1,4-苯并噻嗪-3（4H）-在2位具有（4-苯基-1-哌嗪基）烷基部分的衍生物，并测试了其钙拮抗和钙调蛋白拮抗活性。还评估了自发性高血压大鼠的抗高血压作用。通常，这些化合物是相当弱的钙通道阻滞剂，尽管相反，它们中的许多具有中度至强效的钙调蛋白拮抗活性，以及​​2- [3-（4-（4-氟苯基）-1-哌嗪基]丙基]- 2H-1,4-苯并噻嗪-3（4H）-一衍生物45、74和75显示有效的降压作用。
• New Compounds: Potential Antituberculous Agents I: Alkylaryl 4-Arylformamidinothiosemicarbazones
  作者：P.K. Srivastava、J.S. Upadhyaya

  DOI：10.1002/jps.2600660653

  日期：1977.6

  A series of alkylaryl 4-arylformamidinothiosemicarbazones was synthesized for evaluation as antituberculous agents. The synthesis was effected by the condensation of different arylcyanamides with various thiosemicarbazones. The required intermediates also are described.

  合成了一系列的烷基芳基4-芳基甲酰胺基硫代半碳唑酮作为抗结核剂进行评估。合成是通过将不同的芳基氰酰胺与各种硫代半氨基甲酮缩合来进行的。还描述了所需的中间体。
• Improved Procedures for the Preparation of Cycloalkyl-, Arylalkyl-, and Arylthioureas
  作者：C. R. Rasmussen、F. J. Villani, Jr.、L. E. Weaner、B. E. Reynolds、A. R. Hood、L. R. Hecker、S. O. Nortey、A. Hanslin、M. J. Costanzo、E. T. Powell、A. J. Molinari

  DOI：10.1055/s-1988-27605

  日期：——

  An improved procedure for the preparation of arylthioureas consists of the reaction of benzoyl isothiocyanate with anilines in acetone and debenzoylation of the resultant N-aryl-N′-benzoylthioureas with 5% aqueous sodium hydroxide. Bicycloalkylthioureas and N-(arylalkyl)thioureas (e.g., 9H-9-fluorenylthiourea) are directly prepared from the corresponding isothiocyanates and ammonia.

  制备芳基硫脲的改进方法包括将苯甲酰异硫氰酸酯与苯胺在丙酮中反应，然后用5%氢氧化钠水溶液对生成的N-芳基-N'-苯甲酰硫脲进行去苯甲酰化。双环烷基硫脲和N-(芳烷基)硫脲（例如9H-9-芴基硫脲）可直接由相应的异硫氰酸酯与氨反应制备。