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60-56-0 分子结构
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1-methyl-2,3-dihydro-1H-imidazole-2-thione

ChemBase编号:643
分子式:C4H6N2S
平均质量:114.16884
单一同位素质量:114.0251692
SMILES和InChIs

SMILES:
S=c1n(cc[nH]1)C
Canonical SMILES:
Cn1cc[nH]c1=S
InChI:
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChIKey:
PMRYVIKBURPHAH-UHFFFAOYSA-N

引用这个纪录

CBID:643 http://www.chembase.cn/molecule-643.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1-methyl-2,3-dihydro-1H-imidazole-2-thione
IUPAC传统名
methimazole
1-methyl-2,3-dihydro-1H-imidazole-2-thione
商标名
Basolan
Danantizol
Favistan
Frentirox
Merkastan
Metizol
Metotirin
Strumazol
Strumazole
Tapazole
Tapuzole
Thacapzol
Thycapsol
Thycapzol
别名
1-甲基-2-咪唑硫醇
2-巯基-1-甲基咪唑
甲巯咪唑
甲巯咪唑
2-巯基-1-甲基咪唑
Thymidazole
Thymidazol
Thimazole
Thiamazole
Thiamazol
Metothyrine
Metothyrin
Methimazol
Methiamazole
Methamazole
Metazolo
Merkazolil
Mercazolyl
Mercazole
Mercasolyl
Mercaptazole
Methimazole
Methimazole
Thiamazole
1-Methyl-1H-imidazole-2(3H)-thione
Basolan
1-Methyl-1H-imidazole-2-thiol
2-Mercapto-1-methyl-1H-imidazole
1,3-Dihydro-1-methyl-2H-imidazole-2-thione
2-Mercapto-1-methylimidazole
1-Methylimidazole-2-thiol
1-Methyl-2-imidazolethiol
Methimazole
2-Mercapto-1-methylimidazole
CAS号
60-56-0
EC号
200-482-4
MDL号
MFCD00179321
Beilstein号
108646
PubChem SID
24882870
160964106
24897266
24858194
46506536
24870159
PubChem CID
1349907
CHEBI ID
50673
ATC码
H03BB02
CHEMBL
1515
Chemspider ID
1131173
DrugBank ID
DB00763
KEGG ID
D00401
美国药典/FDA物质标识码
554Z48XN5E
维基百科标题
Methimazole
Medline Plus
a682464

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 10.411967  质子受体
质子供体 LogD (pH = 5.5) 0.74566555 
LogD (pH = 7.4) 0.74527997  Log P 0.7456705 
摩尔折射率 33.2322 cm3 极化性 12.8416 Å3
极化表面积 15.27 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.38  LOG S -1.0 
溶解度 1.13e+01 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
2.75 mg/mL (20°C) expand 查看数据来源
275 g/L expand 查看数据来源
熔点
143-145 °C expand 查看数据来源
144-147 °C(lit.) expand 查看数据来源
144-147°C expand 查看数据来源
146°C (294.8°F) expand 查看数据来源
146-148 expand 查看数据来源
沸点
280(dec.)°C expand 查看数据来源
闪点
>100°C expand 查看数据来源
疏水性(logP)
-0.2 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
保存注意事项
Harmful/Irritant/Teratogenic/Stench/Store under Argon expand 查看数据来源
RTECS编号
NI8615000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
63-43-62 expand 查看数据来源
R:22 expand 查看数据来源
安全公开号
26-27-36-45 expand 查看数据来源
S:36/37/39 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H317-H361 expand 查看数据来源
GHS警示性声明
P280 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand 查看数据来源
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 expand 查看数据来源
给药途径
Oral expand 查看数据来源
生物利用度
93% expand 查看数据来源
排泄
Renal expand 查看数据来源
半衰期
5-6 hours expand 查看数据来源
代谢
Hepatic expand 查看数据来源
蛋白结合率
None expand 查看数据来源
法定药品分级
Rx-only (US) expand 查看数据来源
妊娠期药物分类
D (US) expand 查看数据来源
相关基因信息
human ... CYP1A2(1544) expand 查看数据来源
生物活性机理
Thyroid hormone synthesis inhibitor expand 查看数据来源
纯度
≥97.0% (S) expand 查看数据来源
≥99% expand 查看数据来源
95+% expand 查看数据来源
98% expand 查看数据来源
级别
analytical standard expand 查看数据来源
purum expand 查看数据来源
VETRANAL™, analytical standard expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
应用领域
Antithyroid expand 查看数据来源
Used in treatment of hyperthyroidism expand 查看数据来源
Empirical Formula (Hill Notation)
C4H6N2S expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Selleck Chemicals Selleck Chemicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals -  02155390 external link
(2-Mercapto-1-methylimidazole; 1-Methylimidazole-2-thiol) Purity: 98% Crystalline
DrugBank -  DB00763 external link
Item Information
Drug Groups approved
Description A thioureylene antithyroid agent that inhibits the formation of thyroid hormones by interfering with the incorporation of iodine into tyrosyl residues of thyroglobulin. This is done by interfering with the oxidation of iodide ion and iodotyrosyl groups through inhibition of the peroxidase enzyme. [PubChem]
Indication For the treatment of hyperthyroidism, goiter, Graves disease and psoriasis.
Pharmacology Used in the treatment of hyperthyroidism or an overactive thyroid gland, methimazole inhibits the synthesis of thyroid hormones and thus is effective in the treatment of hyperthyroidism. It may also be used to ameliorate hyperthyroidism in preparation for subtotal thyroidectomy or radioactive iodine therapy.
Toxicity Oral LD50 in rats is 2250 mg/kg. Symptoms of overdose include nausea, vomiting, epigastric distress, headache, fever, joint pain, pruritus, and edema. Aplastic anemia (pancy-topenia) or agranulocytosis may be manifested in hours to days. Less frequent events are hepatitis, nephrotic syndrome, exfoliative dermatitis, neuropathies, and CNS stimulation or depression.
Affected Organisms
Humans and other mammals
Biotransformation Primarily hepatic. Metabolized rapidly, requiring frequent administration.
Absorption Rapid with an oral bioavailability of 93%.
Half Life 5-6 hours
Protein Binding None or minimal
Elimination Methimazole is excreted in the urine.
External Links
Wikipedia
RxList
Drugs.com
Selleck Chemicals -  S1609 external link
Research Area: Endocrinology
Biological Activity:
Methimazole(Tapazole, Northyx) is an antithyroid medicine. Methimazole is used to treat hyperthyroidism, a condition where the thyroid gland produces too much thyroid hormone. It is also used before thyroid surgery or radioactive iodine treatment. [1] Methimazole inhibits the addition of iodine to thyroglobulin by the enzyme thyroperoxidase, a necessary step in the synthesis of triiodothyronine(T3) and thyroxine(T4). It does not inhibit the action of the sodium-dependent iodide transporter located on follicular cells’ basolateral membranes. Inhibition of this step requires competitive inhibitors such as perchlorate and thiocyanate. [1]
Sigma Aldrich -  301507 external link
包装
5, 25 g in glass bottle
Sigma Aldrich -  46429 external link
法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC
Sigma Aldrich -  M8506 external link
Application
Used to model hypothyroidism in experimental animals.
Biochem/physiol Actions
甲巯咪唑为硫脲抗甲状腺剂,可阻止碘有机化,从而抑制甲状腺素的合成。
包装
25, 100 g in glass bottle

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • http://en.wikipedia.org/wiki/Methimazole
  • Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 81A, (nmr)
  • Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 617A, (ir)
  • Wohl, A. et al., Ber., 1889, 22, 1353, (synth)
  • Jones, R.G. et al., J.A.C.S., 1949, 71, 4000, (synth)
  • Bowie, J.H. et al., Aust. J. Chem., 1967, 20, 1613, (ms)
  • Langer, P., Endocrinology (Baltimore), 1968, 83, 1268, (pharmacol)
  • Faure, R. et al., Org. Magn. Reson., 1977, 9, 688, (cmr)
  • Mille, G. et al., C. R. Hebd. Seances Acad. Sci. Ser. C, 1978, 286, 477, (ir)
  • Aboul-Enein, H.Y. et al., Anal. Profiles Drug Subst., 1979, 8, 351, (rev)
  • Kister, J. et al., Can. J. Chem., 1979, 57, 813, (derivs, synth)
  • Bouin-Roubaud, D. et al., Can. J. Chem., 1981, 59, 2883, (uv)
  • Skellern, G.G. et al., Xenobiotica, 1981, 11, 627, (metab)
  • Raper, E.S. et al., Acta Cryst. B, 1983, 39, 355, (cryst struct)
  • Anjaneyulu, B. et al., J. Labelled Compd. Radiopharm., 1983, 20, 951, (synth)
  • Merck Index, 10th edn., 1983, No. 5844
  • Cooper, D.S. et al., Endocrinology (Baltimore), 1984, 114, 786, (pharmacol)
  • Stefaniak, L. et al., Magn. Reson. Chem., 1986, 23, 166, (tautom)
  • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 180, (synonyms)
  • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 534
  • Guziec, L.J. et al., J.O.C., 1994, 59, 4691, (synth, cmr)
  • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, MCO500
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专利

专利

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