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Molecule
4,5-Diamino-2,6-Dimercaptopyrimidine
CAS: 31295-41-7 · C4H6N4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31295-41-7
- Molecular Formula
- C4H6N4S2
- Molecular Mass
- 174.25 g/mol
Identifiers
CAS Registry Number
31295-41-7
SMILES
Nc1nc(S)nc(S)c1N
InChI Key
IQGYCVKWCYGVBK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4S2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
Names and Synonyms
- 4,5-Diamino-2,6-Dimercaptopyrimidine Synonym
- 2,4(1H,3H)-Pyrimidinedithione, 5,6-diamino- Synonym
- Uracil, 5,6-diamino-2,4-dithio- Synonym
- 5,6-Diamino-2,4(1H,3H)-pyrimidinedithione Synonym
- 4,5-Diamino-2,6-dimercaptopyrimidine Synonym
- NSC 45757 Synonym
- 2,4-Dimercapto-5,6-diamino-pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.254 g/mol | RDKit | |
| 174.24 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC(=S)C(N)=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4S2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IQGYCVKWCYGVBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Diamino-2,6-dimercaptopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.82 Ų | RDKit |
| LogP | 0.21840000000000004 | RDKit |
| 0.2184 | RDKit | |
| Molar Refractivity | 45.3608 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.003388192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 174.25 g/mol. Edit any field — others recompute live.
