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Molecule
2,6-Diamino-4(3H)-Pyrimidinethione
CAS: 56-08-6 · C4H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56-08-6
- Molecular Formula
- C4H6N4S
- Molecular Mass
- 142.19 g/mol
Identifiers
CAS Registry Number
56-08-6
SMILES
N=c1nc(S)cc(N)[nH]1
InChI Key
SOUUDGAWOJKDRN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
Names and Synonyms
- 2,6-Diamino-4(3H)-Pyrimidinethione Synonym
- 4(3H)-Pyrimidinethione, 2,6-diamino- Synonym
- 4(1H)-Pyrimidinethione, 2,6-diamino- Synonym
- 4-Pyrimidinethiol, 2,6-diamino- Synonym
- 2,6-Diamino-4(3H)-pyrimidinethione Synonym
- 2,4-Diamino-6-mercaptopyrimidine Synonym
- 2,4-Diaminopyrimidine-6-thione Synonym
- NSC 12888 Synonym
- 2,4-Diaminopyrimidine-6-thiol Synonym
- 2,6-Diaminopyrimidine-4-thiol Synonym
- 2,6-Diamino-1H-pyrimidine-4-thione Synonym
- 2,6-Diamino-1,4-dihydropyrimidine-4-thione Synonym
- 2,6-Diamino-3,4-dihydropyrimidine-4-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.19 g/mol | CAS Common Chemistry |
| 142.18699999999998 g/mol | RDKit | |
| 142.187 g/mol | RDKit | |
| 142.18 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=C(N)NC(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SOUUDGAWOJKDRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >230 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 2,6-Diamino-4(3H)-pyrimidinethione | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.55000000000001 Ų | RDKit |
| 78.55 Ų | RDKit | |
| LogP | -0.2399300000000001 | RDKit |
| -0.2399 | RDKit | |
| -0.23 | chempirical lib | |
| Molar Refractivity | 36.1068 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.031317192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 142.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N4S.
