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22232-54-8 molecular structure
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ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate

ChemBase ID: 272
Molecular Formular: C7H10N2O2S
Molecular Mass: 186.2315
Monoisotopic Mass: 186.04629857
SMILES and InChIs

SMILES:
S=c1n(ccn1C(=O)OCC)C
Canonical SMILES:
CCOC(=O)n1ccn(c1=S)C
InChI:
InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
InChIKey:
CFOYWRHIYXMDOT-UHFFFAOYSA-N

Cite this record

CBID:272 http://www.chembase.cn/molecule-272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate
IUPAC Traditional name
carbimazole
Brand Name
Atirozidina
Basolest
CG1
Carbimazol Spofa
Carbotiroid
Mertiran
Neo-Mercazole
Neo-Thyreostat
Neo-Tireol
Neomercazole
Tyrazol
Synonyms
2,3-Dihydro-3-methyl-2-thioxo-1H-imidazole-1-carboxylic Acid Ethyl Ester
3-Methyl-2-thioxo-4-imidazoline-1-carboxylic Acid Ethyl Ester
1-Ethoxycarbonyl-3-methyl-2-thio-4-imidazoline
1-Methyl-3-carbethoxy-2-thioglyoxalone
3-Carbethoxymercapto-1-methylimidazole
Neo-Thyreostat
Neomercazole
Tyrazol
Carbimazole
3-Methyl-2-thionoimidazoline-1-carboxylic acid ethyl ester
Ethyl 3-methyl-2-thionoimidazoline-1-carboxylate
Carbimazol [INN-Spanish, French]
Carbimazolum [INN-Latin]
Carbethoxymethimazole
Carbinazole
Athyromazole
Carbimazol
Carbimazole
3-甲基-2-硫代咪唑啉 -1-甲酸乙酯
CAS Number
22232-54-8
EC Number
244-854-4
MDL Number
MFCD00027421
Beilstein Number
144339
Merck Index
141798
PubChem SID
46506359
160963735
PubChem CID
31072
CHEBI ID
617099
ATC CODE
H03BB01
CHEMBL
508102
Chemspider ID
28829
DrugBank ID
DB00389
KEGG ID
D07616
Unique Ingredient Identifier
8KQ660G60G
Wikipedia Title
Carbimazole

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.3485112  LogD (pH = 7.4) 1.3485112 
Log P 1.3485112  Molar Refractivity 49.1703 cm3
Polarizability 19.147707 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 0.78  LOG S -1.77 
Solubility (Water) 3.14e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
122-124°C expand Show data source
122-126°C expand Show data source
Hydrophobicity(logP)
0.4 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
NJ2441000 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36-43 expand Show data source
Safety Statements
24-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H319-H317 expand Show data source
GHS Precautionary statements
P261-P280-P305+P351+P338-P302+P352-P321-P501A expand Show data source
Target
Others expand Show data source
Admin Routes
oral expand Show data source
Protein Bound
85% expand Show data source
Legal Status
Rx-only expand Show data source
Purity
97% expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia TRC TRC
DrugBank - DB00389 external link
Item Information
Drug Groups approved
Description An imidazole antithyroid agent. Carbimazole is metabolized to methimazole, which is responsible for the antithyroid activity. [PubChem]
Indication For the treatment of hyperthyroidism and thyrotoxicosis. It is also used to prepare patients for thyroidectomy.
Pharmacology Carbimazole is a carbethoxy derivative of methimazole. Its antithyroid action is due to its conversion to methimazole after absorption. It is used to treat hyperthyroidism and thyrotoxicosis.
Affected Organisms
Humans and other mammals
Protein Binding 85%
External Links
Wikipedia
Toronto Research Chemicals - C175960 external link
Carbimazole, a prodrug of Methimazole (M260300), is used in the treatment of hyperthyroidism.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Marchant, B., et al.: J. Clin. Endocrinol. Metab., 45, 1187 (1977)
  • • Johnsson, E., et al.: Lancet, 350, 1520 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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