Back to Search
4,6-Dimethyl-2-Mercaptopyrimidine
CAS: 22325-27-5 | C6H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22325-27-5
Molecular Formula:
C6H8N2S
Molecular Mass:
140.21 g/mol
Names and Synonyms:
4,6-Dimethyl-2-Mercaptopyrimidine
2(1H)-Pyrimidinethione, 4,6-dimethyl-
2-Pyrimidinethiol, 4,6-dimethyl-
4,6-Dimethyl-2(1H)-pyrimidinethione
1,2-Dihydro-4,6-dimethylpyrimidine-2-thione
4,6-Dimethyl-2-pyrimidinethiol
4,6-Dimethyl-2-mercaptopyrimidine
2-Mercapto-4,6-dimethylpyrimidine
4,6-Dimethyl-2-pyrimidinethione
4,6-Dimethyl-2-pyrimidinylmercaptan
NSC 15491
NSC 314273
NSC 314274
2-Thio-4,6-dimethylpyrimidine
Identifiers:
SMILES:
Cc1cc(C)nc(S)n1
InChI:
InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
Key Properties
Melting Point
208-210 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.21099999999998 g/mol | RDKit | |
| 140.040819256 g/mol | RDKit | |
| Canonical SMILES | S=C1N=C(C=C(N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RAFAYWADRVMWFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C | CAS Common Chemistry |
| Name | 4,6-Dimethyl-2-mercaptopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 1.38214 | RDKit |
| Molar Refractivity | 38.75800000000001 | RDKit |
