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Molecule
Methimazole
CAS: 60-56-0 · C4H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60-56-0
- Molecular Formula
- C4H6N2S
- Molecular Mass
- 114.17 g/mol
Identifiers
CAS Registry Number
60-56-0
SMILES
Cn1ccnc1S
InChI Key
PMRYVIKBURPHAH-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
Names and Synonyms
- Methimazole Synonym
- 2H-Imidazole-2-thione, 1,3-dihydro-1-methyl- Synonym
- Imidazole-2-thiol, 1-methyl- Synonym
- 4-Imidazoline-2-thione, 1-methyl- Synonym
- 1,3-Dihydro-1-methyl-2H-imidazole-2-thione Synonym
- Basolan Synonym
- Danantizol Synonym
- Favistan Synonym
- Frentirox Synonym
- Mercaptazole Synonym
- 2-Mercapto-1-methylimidazole Synonym
- Mercazole Synonym
- Mercazolyl Synonym
- Metazolo Synonym
- Methimazole Synonym
- 1-Methyl-2-mercaptoimidazole Synonym
- Metothyrine Synonym
- Tapazole Synonym
- Thacapzol Synonym
- Thiamazole Synonym
- Metothyrin Synonym
- Thycapzol Synonym
- Methimazol Synonym
- Thymidazole Synonym
- 1-Methyl-1H-imidazole-2-thiol Synonym
- 1-Methylimidazole-2-thiol Synonym
- Metotirin Synonym
- Strumazol Synonym
- Thiamazol Synonym
- Thymidazol Synonym
- N-Methyl-2-mercaptoimidazole Synonym
- 1-Methyl-4-imidazoline-2-thione Synonym
- 1-Methyl-2-mercapto-1H-imidazole Synonym
- 1-Methylimidazole-2(3H)-thione Synonym
- 2-Mercapto-1-methyl-1H-imidazole Synonym
- N-Methylimidazolethiol Synonym
- 1-Methyl-1,3-dihydroimidazole-2-thione Synonym
- 1-Methylimidazole-2-thione Synonym
- 2-Mercapto-N-methylimidazole Synonym
- NSC 38608 Synonym
- MMI Synonym
- Methylmercaptoimidazole Synonym
- Metizol Synonym
- Thyrozol Synonym
- 1-Methyl-2,3-dihydro-1H-imidazole-2-thione Synonym
- 3-Methyl-1H-imidazole-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.17 g/mol | CAS Common Chemistry |
| 114.17299999999999 g/mol | RDKit | |
| 114.173 g/mol | RDKit | |
| 115.174 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 280 °C | CAS Common Chemistry |
| Canonical SMILES | S=C1NC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-148 °C | CAS Common Chemistry |
| Name | Methimazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 0.7087999999999999 | RDKit |
| 0.7088 | RDKit | |
| Molar Refractivity | 30.459999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 114.02516919199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 114.17 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2S.
