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Methimazole
CAS: 60-56-0 | C4H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60-56-0
Molecular Formula:
C4H6N2S
Molecular Weight:
114.17299999999999 g/mol
Names and Synonyms:
Methimazole
2H-Imidazole-2-thione, 1,3-dihydro-1-methyl-
Imidazole-2-thiol, 1-methyl-
4-Imidazoline-2-thione, 1-methyl-
1,3-Dihydro-1-methyl-2H-imidazole-2-thione
Basolan
Danantizol
Favistan
Frentirox
Mercaptazole
2-Mercapto-1-methylimidazole
Mercazole
Mercazolyl
Metazolo
Methimazole
1-Methyl-2-mercaptoimidazole
Metothyrine
Tapazole
Thacapzol
Thiamazole
Metothyrin
Thycapzol
Methimazol
Thymidazole
1-Methyl-1H-imidazole-2-thiol
1-Methylimidazole-2-thiol
Metotirin
Strumazol
Thiamazol
Thymidazol
N-Methyl-2-mercaptoimidazole
1-Methyl-4-imidazoline-2-thione
1-Methyl-2-mercapto-1H-imidazole
1-Methylimidazole-2(3H)-thione
2-Mercapto-1-methyl-1H-imidazole
N-Methylimidazolethiol
1-Methyl-1,3-dihydroimidazole-2-thione
1-Methylimidazole-2-thione
2-Mercapto-N-methylimidazole
NSC 38608
MMI
Methylmercaptoimidazole
Metizol
Thyrozol
1-Methyl-2,3-dihydro-1H-imidazole-2-thione
3-Methyl-1H-imidazole-2-thione
Identifiers:
SMILES:
Cn1ccnc1S
InChI:
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.17 g/mol | Legacy Database |
| density | 1.35 g/cm³ | Legacy Database |
| cas-boiling-point | 280 °C None | Legacy Database |
| cas-canonical-smile | S=C1NC=CN1C None | Legacy Database |
| cas-density | 1.35 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 146-148 °C None | Legacy Database |
| cas-name | Methimazole None | Legacy Database |
| LogP | 0.7087999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.17299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.02516919199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.459999999999994 | RDKit |
