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Molecule
Carbimazole
CAS: 22232-54-8 · C7H10N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22232-54-8
- Molecular Formula
- C7H10N2O2S
- Molecular Mass
- 186.24 g/mol
Identifiers
CAS Registry Number
22232-54-8
SMILES
CCOC(=O)n1ccn(C)c1=S
InChI Key
CFOYWRHIYXMDOT-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
Names and Synonyms
- Carbimazole Common Name
- 1H-Imidazole-1-carboxylic acid, 2,3-dihydro-3-methyl-2-thioxo-, ethyl ester Synonym
- 4-Imidazoline-1-carboxylic acid, 3-methyl-2-thioxo-, ethyl ester Synonym
- Tyrazol Synonym
- Carbimazole Synonym
- 1-Ethoxycarbonyl-3-methyl-2-thio-4-imidazoline Synonym
- Ethyl 3-methyl-2-thioimidazoline-1-carboxylate Synonym
- 1-Methyl-3-carbethoxy-2-thioglyoxalone Synonym
- Athyromazole Synonym
- CG 1 Synonym
- 3-Carbethoxymercapto-1-methylimidazole Synonym
- Carbethoxymethimazole Synonym
- 3-Carbethoxythio-1-methylglyoxaline Synonym
- 3-Carbethoxythio-1-methyliminazole Synonym
- Neomercazole Synonym
- Ethyl 3-methyl-2-thioxo-Δ4-imidazoline-1-carboxylate Synonym
- Basolest Synonym
- Carbimazol Synonym
- Neo-Thyreostat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.24 g/mol | CAS Common Chemistry |
| 186.236 g/mol | RDKit | |
| 186.229 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)N1C=CN(C1=S)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFOYWRHIYXMDOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123.5 °C | CAS Common Chemistry |
| Name | Carbimazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.16 Ų | RDKit |
| LogP | 1.56069 | RDKit |
| 1.5607 | RDKit | |
| Molar Refractivity | 46.65700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 186.04629856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 186.24 g/mol. Edit any field — others recompute live.
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