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Molecule
4,6-Diamino-2-Mercaptopyrimidine
CAS: 1004-39-3 · C4H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1004-39-3
- Molecular Formula
- C4H6N4S
- Molecular Mass
- 142.19 g/mol
Identifiers
CAS Registry Number
1004-39-3
SMILES
N=c1cc(N)nc(S)[nH]1
InChI Key
QCAWOHUJKPKOMD-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
Names and Synonyms
- 4,6-Diamino-2-Mercaptopyrimidine Systematic Name
- 2(1H)-Pyrimidinethione, 4,6-diamino- Synonym
- 2-Pyrimidinethiol, 4,6-diamino- Synonym
- 4,6-Diamino-2(1H)-pyrimidinethione Synonym
- 4,6-Diamino-2-thiopyrimidine Synonym
- 4,6-Diamino-2-mercaptopyrimidine Synonym
- 2-Mercapto-4,6-diaminopyrimidine Synonym
- 4,6-Diamino-2-pyrimidinethiol Synonym
- 2-Thio-6-aminocytosine Synonym
- 4,6-Diamino-1,2-dihydro-2-thioxopyrimidine Synonym
- 4,6-Diaminopyrimidine-2-thione Synonym
- 4,6-Diamino-2-thiouracil Synonym
- NSC 1586 Synonym
- NSC 680831 Synonym
- 4,6-Diamino-1H-pyrimidine-2-thione Synonym
- 4,6-Diaminopyrimidine-2(1H)-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.19 g/mol | CAS Common Chemistry |
| 142.187 g/mol | RDKit | |
| 142.18 g/mol | chempirical lib | |
| Canonical SMILES | S=C1N=C(N)C=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QCAWOHUJKPKOMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | 4,6-Diamino-2-mercaptopyrimidine | 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 | -0.23992999999999998 | 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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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
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.
