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60-56-0 molecular structure
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1-methyl-1H-imidazole-2-thiol

ChemBase ID: 110251
Molecular Formular: C4H6N2S
Molecular Mass: 114.16884
Monoisotopic Mass: 114.0251692
SMILES and InChIs

SMILES:
Cn1ccnc1S
Canonical SMILES:
Cn1ccnc1S
InChI:
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChIKey:
PMRYVIKBURPHAH-UHFFFAOYSA-N

Cite this record

CBID:110251 http://www.chembase.cn/molecule-110251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-imidazole-2-thiol
IUPAC Traditional name
1 methyl 2 mercaptoimidazole
2-mercapto-1-methylimidazole
Synonyms
1,3-Dihydro-1-methyl-2H-imidazole-2-thione
1-Methylimidazole-2-thiol
2-Mercapto-1-methylimidazole
Mercazolyl
Thiamazole
Basolan
Mercazole
Metazolo
Tapazole
Methimazole
2-MERCAPTO-1-METHYLIMIDAZOLE
1-methyl-1H-imidazole-2-thiol
Methimazole
2-Mercapto-1-methylimidazole
2-巯基-1-甲基咪唑
CAS Number
60-56-0
EC Number
200-482-4
MDL Number
MFCD00179321
Beilstein Number
108646
Merck Index
145971
PubChem SID
162095593
PubChem CID
1349907

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.950888  H Acceptors
H Donor LogD (pH = 5.5) 0.6125484 
LogD (pH = 7.4) 0.7481936  Log P 0.85590905 
Molar Refractivity 31.3926 cm3 Polarizability 11.966598 Å3
Polar Surface Area 17.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Freely soluble in water. Soluble in alcohol, chloroform. Sparingly soluble in ether, benzene. expand Show data source
Apperance
White Solid expand Show data source
Melting Point
138-140°C expand Show data source
144-147°C expand Show data source
146°C expand Show data source
Boiling Point
280°C dec. expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
NI8615000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
43-63 expand Show data source
R:22 expand Show data source
Safety Statements
24-37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H361-H317 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 05214252 external link
MP Biomedicals Rare Chemical collection
Toronto Research Chemicals - M260300 external link
Methimazole is a thiourea antithyroid agent that prevents iodine organification, thus inhibiting the synthesis of thyroxine. Antihyperthyroid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sitar, D.S., et al.: J. Pharmacol. Exp. Ther., 184, 432 (1973)
  • • Aboul-Enein, H.Y., et al.: Anal. Profiles Drug Subs., 8, 351 (1973)
  • • Cooper, D.S., et al.: N. Engl. J. Med., 311, 1353 (1973)
  • • Atterwill, C.K., et al.: Food Chem. Toxicol., 29, 355 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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