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2-Mercaptopyrimidine
CAS: 1450-85-7 | C4H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1450-85-7
Molecular Formula:
C4H4N2S
Molecular Mass:
112.16 g/mol
Names and Synonyms:
2-Mercaptopyrimidine
2(1H)-Pyrimidinethione
2-Pyrimidinethiol
2-Mercaptopyrimidine
2-Thiopyrimidine
2-Pyrimidinethione
1H-Pyrimidine-2-thione
2-Sulfanylpyrimidine
NSC 193522
NSC 321197
NSC 321198
NSC 48073
1,2-Dihydropyrimidine-2-thione
Identifiers:
SMILES:
Sc1ncccn1
InChI:
InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Key Properties
Melting Point
230 °C (decomp)
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 | 112.16 g/mol | CAS Common Chemistry |
| 112.15699999999998 g/mol | RDKit | |
| 112.009519128 g/mol | RDKit | |
| 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 |
| LogP | 0.7653000000000001 | RDKit |
| Molar Refractivity | 29.284 | RDKit |
