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Molecule
4,6-Dimethyl-2-Mercaptopyrimidine
CAS: 22325-27-5 · C6H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22325-27-5
- Molecular Formula
- C6H8N2S
- Molecular Mass
- 140.21 g/mol
Identifiers
CAS Registry Number
22325-27-5
SMILES
Cc1cc(C)nc(S)n1
InChI Key
RAFAYWADRVMWFA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2S/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
Names and Synonyms
- 4,6-Dimethyl-2-Mercaptopyrimidine Systematic Name
- 2(1H)-Pyrimidinethione, 4,6-dimethyl- Synonym
- 2-Pyrimidinethiol, 4,6-dimethyl- Synonym
- 4,6-Dimethyl-2(1H)-pyrimidinethione Synonym
- 1,2-Dihydro-4,6-dimethylpyrimidine-2-thione Synonym
- 4,6-Dimethyl-2-pyrimidinethiol Synonym
- 4,6-Dimethyl-2-mercaptopyrimidine Synonym
- 2-Mercapto-4,6-dimethylpyrimidine Synonym
- 4,6-Dimethyl-2-pyrimidinethione Synonym
- 4,6-Dimethyl-2-pyrimidinylmercaptan Synonym
- NSC 15491 Synonym
- NSC 314273 Synonym
- NSC 314274 Synonym
- 2-Thio-4,6-dimethylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.21 g/mol | CAS Common Chemistry |
| 140.21099999999998 g/mol | RDKit | |
| 140.211 g/mol | RDKit | |
| 140.204 g/mol | chempirical lib | |
| 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 |
| 1.3821 | RDKit | |
| 1.27 | chempirical lib | |
| Molar Refractivity | 38.75800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 140.040819256 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 |
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200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 140.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2S.
