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Molecule
2-Mercaptopyrimidine
CAS: 1450-85-7 · C4H4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1450-85-7
- Molecular Formula
- C4H4N2S
- Molecular Mass
- 112.16 g/mol
Identifiers
CAS Registry Number
1450-85-7
SMILES
Sc1ncccn1
InChI Key
HBCQSNAFLVXVAY-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Names and Synonyms
- 2-Mercaptopyrimidine Synonym
- 2(1H)-Pyrimidinethione Synonym
- 2-Pyrimidinethiol Synonym
- 2-Mercaptopyrimidine Synonym
- 2-Thiopyrimidine Synonym
- 2-Pyrimidinethione Synonym
- 1H-Pyrimidine-2-thione Synonym
- 2-Sulfanylpyrimidine Synonym
- NSC 193522 Synonym
- NSC 321197 Synonym
- NSC 321198 Synonym
- NSC 48073 Synonym
- 1,2-Dihydropyrimidine-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.16 g/mol | CAS Common Chemistry |
| 112.15699999999998 g/mol | RDKit | |
| 112.157 g/mol | RDKit | |
| 114.043 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=HBCQSNAFLVXVAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230 °C (decomp) | CAS Common Chemistry |
| Name | 2-Mercaptopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 |
| 24.39 Ų | chempirical lib | |
| LogP | 0.7653000000000001 | RDKit |
| 0.7653 | RDKit | |
| Molar Refractivity | 29.284 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.009519128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 112.16 g/mol. Edit any field — others recompute live.
