对氯苯基硫脲结构式
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常用名 | 对氯苯基硫脲 | 英文名 | 1-(3-CHLOROPHENYL)-2-THIOUREA |
|---|---|---|---|---|
| CAS号 | 4947-89-1 | 分子量 | 186.66200 | |
| 密度 | 1.441g/cm3 | 沸点 | 296.7ºC at 760mmHg | |
| 分子式 | C7H7ClN2S | 熔点 | 137-138 °C | |
| MSDS | N/A | 闪点 | 133.2ºC |
| 中文名 | 1-(3-氯苯基)-2-硫脲 |
|---|---|
| 英文名 | 3-chlorophenylthiourea |
| 中文别名 | 3-氯苯硫脲 | 3-氯苯(基)硫脲 |
| 英文别名 | 更多 |
| 密度 | 1.441g/cm3 |
|---|---|
| 沸点 | 296.7ºC at 760mmHg |
| 熔点 | 137-138 °C |
| 分子式 | C7H7ClN2S |
| 分子量 | 186.66200 |
| 闪点 | 133.2ºC |
| 精确质量 | 186.00200 |
| PSA | 70.14000 |
| LogP | 2.76880 |
| InChIKey | LSYZRUOXXOTVAV-UHFFFAOYSA-N |
| SMILES | NC(=S)Nc1cccc(Cl)c1 |
| 外观性状 | 固体;White to Almost white powder to crystal |
| 折射率 | 1.727 |
| 储存条件 | 常温,避光,通风干燥处,密封保存 |
| 稳定性 | 常温常压下稳定 |
| 分子结构 | 1、 摩尔折射率:51.58 2、 摩尔体积(m3/mol):129.5 3、 等张比容(90.2K):377.6 4、 表面张力(dyne/cm):72.2 5、 极化率(10 -24cm 3):20.44 |
| 计算化学 | 1.疏水参数计算参考值(XlogP):无 2.氢键供体数量:2 3.氢键受体数量:1 4.可旋转化学键数量:1 5.互变异构体数量:3 6.拓扑分子极性表面积70.1 7.重原子数量:11 8.表面电荷:0 9.复杂度:151 10.同位素原子数量:0 11.确定原子立构中心数量:0 12.不确定原子立构中心数量:0 13.确定化学键立构中心数量:0 14.不确定化学键立构中心数量:0 15.共价键单元数量:1 |
| 更多 | 1. 性状:不确定 2. 密度(g/mL ,25/4℃):不确定 3. 相对蒸汽密度(g/mL,空气=1):不确定 4. 熔点(ºC):137-138 5. 沸点(ºC):不确定 6. 沸点(ºC,14mmHg):不确定 7. 折射率(nD20):不确定 8. 闪点(ºF):不确定 9. 比旋光度(º, C=0.25, MeOH):不确定 10. 自燃点或引燃温度(ºC):不确定 11. 蒸气压(kPa,25ºC):不确定 12. 饱和蒸气压(kPa,60ºC):不确定 13. 燃烧热(KJ/mol):不确定 14. 临界温度(ºC):不确定 15. 临界压力(KPa):不确定 16. 油水(辛醇/水)分配系数的对数值:不确定 17. 爆炸上限(%,V/V):不确定 18. 爆炸下限(%,V/V):不确定 19. 溶解性:不确定 |
| 危害码 (欧洲) | T+: Very toxic;T: Toxic; |
|---|---|
| 风险声明 (欧洲) | R28 |
| 安全声明 (欧洲) | S45-S36/37/39-S28A-S22 |
| 危险品运输编码 | 2811 |
| RTECS号 | YS7000000 |
| 包装等级 | II |
| 危险类别 | 6.1 |
| 海关编码 | 2930909090 |
|
~88%
对氯苯基硫脲 4947-89-1 |
| 文献:GLAXOSMITHKLINE LLC; CHEUNG, Mui; TANGIRALA, Raghuram, S. Patent: WO2014/74761 A2, 2014 ; Location in patent: Page/Page column 58 ; |
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对氯苯基硫脲 4947-89-1 |
| 文献:THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY; AUCKLAND UNISERVICES LIMITED Patent: WO2009/114552 A1, 2009 ; Location in patent: Page/Page column 86-87 ; |
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~90%
对氯苯基硫脲 4947-89-1 |
| 文献:Rasmussen, C. R.; Villani, F. J.; Weaner, L. E.; Reynolds, B. E.; Hood, A. R.; et al. Synthesis, 1988 , # 6 p. 456 - 459 |
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对氯苯基硫脲 4947-89-1 |
| 文献:Karle, Michael; Knecht, Wolfgang; Xue, Yafeng Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 14 p. 4839 - 4843 |
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对氯苯基硫脲 4947-89-1 |
| 文献:Yella, Ramesh; Kavala, Veerababurao; Patel, Bhisma K. Synthetic Communications, 2011 , vol. 41, # 6 p. 792 - 805 |
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对氯苯基硫脲 4947-89-1 |
| 文献:Shearer, Barry G.; Lee, Shuliang; Oplinger, Jeffrey A.; Frick, Lloyd W.; Garvey, Edward P.; Furfine, Eric S. Journal of Medicinal Chemistry, 1997 , vol. 40, # 12 p. 1901 - 1905 |
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~90%
对氯苯基硫脲 4947-89-1 |
| 文献:Uberhande; Thakare; Berad Journal of the Indian Chemical Society, 2010 , vol. 87, # 9 p. 1137 - 1141 |
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对氯苯基硫脲 4947-89-1 |
| 文献:Fernandes; Ganapathi Proceedings - Indian Academy of Sciences, Section A, 1951 , vol. 33, p. 364,365 |
| 对氯苯基硫脲上游产品 6 | |
|---|---|
| 对氯苯基硫脲下游产品 10 | |
| 海关编码 | 2930909090 |
|---|---|
| 中文概述 | 2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0% |
| 申报要素 | 品名, 成分含量, 用途 |
| Summary | 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0% |
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实验名称:Primary cell-based high-throughput screening assay for identification of compounds th...
来源:Johns Hopkins Ion Channel Center
靶标:regulator of G-protein signaling 4 isoform 2 [Homo sapiens]
External Id:JHICC_RGS_Act_HTS
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实验名称:Luminescence-based cell-based primary high throughput screening assay to identify ago...
来源:The Scripps Research Institute Molecular Screening Center
靶标:mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id:OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
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实验名称:QFRET-based biochemical primary high throughput screening assay to identify exosite i...
来源:The Scripps Research Institute Molecular Screening Center
靶标:disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id:ADAM17_INH_QFRET_1536_1X%INH PRUN
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实验名称:Fluorescence-based cell-based primary high throughput screening assay to identify ago...
来源:The Scripps Research Institute Molecular Screening Center
靶标:muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id:CHRM1_AG_FLUO8_1536_1X%ACT PRUN
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实验名称:uHTS identification of small molecule activators of the adaptive arm of the Unfolded ...
来源:Burnham Center for Chemical Genomics
靶标:N/A
External Id:BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay
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实验名称:Antibacterial activity against Klebsiella pneumoniae MDR ATCC 70063 (CO-ADD:GN_003); ...
来源:ChEMBL
靶标:Klebsiella pneumoniae
External Id:CHEMBL4296186
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实验名称:High throughput fluorescence intensity-based biochemical assay to screen for small mo...
来源:University of Pittsburgh Molecular Library Screening Center
靶标:furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens]
External Id:MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.
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实验名称:Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
来源:Broad Institute
靶标:FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id:2147-01_Inhibitor_SinglePoint_HTS_Activity
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实验名称:Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect...
来源:Broad Institute
靶标:N/A
External Id:Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity
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实验名称:Identifying Sarm1 TIR NADase inhibitors through high throughput HPLC assay
来源:24386
靶标:N/A
External Id:Sarm1 TIR NADase inhibitors
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| 1-(3-CHLOROPHENYL)-2-THIOUREA |
| 1-(3-Chlorophenyl)thiourea |
| (3-chlorophenyl)thiourea |
| MFCD00022165 |
| N-(3-Chlorophenyl)thiourea |
| 3-Chlorophenylthiourea |