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Molecule
2(1H)-Pyrimidinethione, 4-Methyl-, Hydrochloride (1:1)
CAS: 6959-66-6 · C5H7ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6959-66-6
- Molecular Formula
- C5H7ClN2S
- Molecular Mass
- 162.65 g/mol
Identifiers
CAS Registry Number
6959-66-6
SMILES
Cc1ccnc(S)n1.Cl
InChI Key
UQJLPBLXSJWAKG-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2S.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
Names and Synonyms
- 2(1H)-Pyrimidinethione, 4-Methyl-, Hydrochloride (1:1) Systematic Name
- 2(1H)-Pyrimidinethione, 4-methyl-, hydrochloride (1:1) Synonym
- 2-Pyrimidinethiol, 4-methyl-, monohydrochloride Synonym
- 2(1H)-Pyrimidinethione, 4-methyl-, monohydrochloride Synonym
- 2-Pyrimidinethiol, 4-methyl-, hydrochloride Synonym
- 2-Mercapto-4-methylpyrimidine hydrochloride Synonym
- 4-Methyl-2-pyrimidinethiol hydrochloride Synonym
- 2-Mercapto-4-methylpyrimidinium chloride Synonym
- 4-Methyl-2(1H)-pyrimidinethione hydrochloride Synonym
- 2-Mercapto-4-methylpyrimidine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.65 g/mol | CAS Common Chemistry |
| 162.645 g/mol | RDKit | |
| 162.635 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S=C1N=CC=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2S.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=UQJLPBLXSJWAKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259 °C | CAS Common Chemistry |
| Name | 2(1H)-Pyrimidinethione, 4-methyl-, hydrochloride (1:1) | 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 | 1.49552 | RDKit |
| 1.4955 | RDKit | |
| Molar Refractivity | 41.26900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 162.001846904 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 |
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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 = 162.65 g/mol. Edit any field — others recompute live.
