thiourea

• ChemBase编号: 103556
• 分子式: CH4N2S
• 平均质量: 76.12086
• 单一同位素质量: 76.00951914
• SMILES: NC(=S)N
• Canonical SMILES: NC(=S)N
• InChI: InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)
• InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: thiourea
• IUPAC传统名: THU; thiourea; thion
• 别名: 硫脲, ACS; 硫代尿素; 硫脲; Thiourea, ACS; Thiocarbamide; Sulfourea; THIOUREA; THIOUREA, ACS; Thiourea

登记号

• CAS号: 62-56-6
• EC号: 200-543-5
• MDL号: MFCD00008067
• Beilstein号: 605327
• 默克索引号: 149367
• PubChem SID: 24900549; 24860463; 24889147; 162090703; 24900482
• PubChem CID: 2723790
• CHEBI ID: 36946
• CHEMBL: 260876
• Chemspider ID: 2005981
• KEGG ID: C14415
• 美国药典/FDA物质标识码: GYV9AM2QAG
• 维基百科标题: Thiourea

理论计算性质

• Acid pKa: 15.2173395
• 质子受体: 0
• 质子供体: 2
• LogD (pH = 5.5): -0.47396427
• LogD (pH = 7.4): -0.47396427
• Log P: -0.47396427
• 摩尔折射率: 21.1335 cm^3
• 极化性: 8.27845 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 14.2 g/100ml (25°C) in water; H2O: passes test
• 外观: Crystalline; white solid
• 熔点: 170-176 °C; 170-176 °C(lit.); 171 - 184 °C; 172-178°C; 174-177 °C; 175-178°C; 182°C
• 沸点: decomposes
• 密度: 1.405; 1.405 g/ml; 1.405 kg/m3 at 20 °C
• 蒸汽压: 9.975E-8 hPa at 20 °C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: YU2800000
• 欧盟危险性物质标志: Carc. Cat. 3; Dangerous for the environment (N); Harmful (Xn); 环境危害性(Nature polluting) (N); Repr. Cat. 3; X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811; 3077; UN3077
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 9
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 22-40-51/53-63; 63-22-40-51/53; R:22-40-51/53-63; R22, R40, R51/53, R63
• 安全公开号: 36/37-61; S:61-36/37; S2, S36/37, S61
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• TSCA收录: 是
• 欧盟危险品索引: 612-082-00-0
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Warning
• NFPA704:
  

  1

  3

  0
• GHS危险声明: H302-H351-H361d-H411; H351-H361-H302-H411; H351-H361-H302-H411-H401
• GHS警示性声明: P273-P281; P280H-P273; P281-P273-P301+P312-P308+P313-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

药理学性质

• 相关基因信息: mouse ... Ephx2(13850)

产品相关信息

• 纯度: ≥99%; ≥99.0%; ≥98.0%; ≥98.5%; ≥99%; ≥99.0%; 99%; 99% min.
• 级别: ACS; ACS reagent; JIS special grade; puriss.; puriss. p.a.; Reag. Ph. Eur.; REAGENT; ReagentPlus®
• 燃烧残渣: ≤0.1% (as SO4)
• 痕量阳离子: Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤10 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: sulfate (SO42-): ≤100 mg/kg
• 干燥失重: ≤0.5% loss on drying; ≤0.5% loss on drying, 105°C, 2h
• 线性分子式: NH2CSNH2

详细说明

MP Biomedicals - 02152588

ACS Reagent Grade
Purity: ≥99.0%

MP Biomedicals - 02152133

Purity: 99+%
Crystalline

Sigma Aldrich - T33553

Application
离液剂；强变性剂。增加蛋白质的溶解性和回收率

Sigma Aldrich - T7875

Application
离液剂；强变性剂。增加蛋白质的溶解性和回收率
包装
1 kg in poly bottle
5 kg in poly drum
5, 100, 500 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 88810

Application
离液剂；强变性剂。增加蛋白质的溶解性和回收率

Sigma Aldrich - T8656

Application
离液剂；强变性剂。增加蛋白质的溶解性和回收率
包装
50, 100, 500 g in poly bottle

Sigma Aldrich - 33717

Application
离液剂；强变性剂。增加蛋白质的溶解性和回收率

Sigma Aldrich - 30-1940

Application
离液剂；强变性剂。增加蛋白质的溶解性和回收率

Sigma Aldrich - 16217

Application
离液剂；强变性剂。增加蛋白质的溶解性和回收率

参考文献

• Reagent for the conversion of alkyl halides to thiols by base hydrolysis of the isothiouronium salts; see also N-Acetylthiourea, B21198. Cleavage of isothiouronium salts with base and alkylation of the resulting thiolate has been used as a convenient synthesis of unsymmetrical sulfides: Synth. Commun., 14, 209 (1984).
• Epoxides are converted to episulfides: J. Org. Chem., 26, 3467 (1961). The 2,3-epoxy alcohols resulting from the Sharpless enantioselective epoxidation can be converted to the corresponding episulfides with retention at both centers, using Ti(O-i-Pr)₄ as mediator: J. Org. Chem., 53, 4114 (1988).
• Widely used in heterocyclic syntheses, e.g. of thiazoles and pyrimidines.
• Has been used in a convenient synthesis of isothiocyanates from oximes via the nitrile oxide: Tetrahedron Lett., 34, 8283 (1993); see also Benzaldoxime, A12053: