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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 Weight:
140.21099999999998 g/mol
Names and Synonyms:
4,6-Dimethyl-2-Mercaptopyrimidine
2-Thio-4,6-dimethylpyrimidine
NSC 314274
NSC 314273
NSC 15491
4,6-Dimethyl-2-pyrimidinylmercaptan
4,6-Dimethyl-2-pyrimidinethione
2-Mercapto-4,6-dimethylpyrimidine
4,6-Dimethyl-2-mercaptopyrimidine
4,6-Dimethyl-2-pyrimidinethiol
1,2-Dihydro-4,6-dimethylpyrimidine-2-thione
4,6-Dimethyl-2(1H)-pyrimidinethione
2-Pyrimidinethiol, 4,6-dimethyl-
2(1H)-Pyrimidinethione, 4,6-dimethyl-
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.21099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.040819256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.21 g/mol | Legacy Database |
| cas-canonical-smile | S=C1N=C(C=C(N1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=RAFAYWADRVMWFA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 208-210 °C None | Legacy Database |
| cas-name | 4,6-Dimethyl-2-mercaptopyrimidine None | Legacy Database |
| LogP | 1.38214 | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.75800000000001 | RDKit |
