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Molecule
2-(Methylthio)-4,6-Pyrimidinediamine
CAS: 1005-39-6 · C5H8N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1005-39-6
- Molecular Formula
- C5H8N4S
- Molecular Mass
- 156.21 g/mol
Identifiers
CAS Registry Number
1005-39-6
SMILES
CSc1nc(N)cc(=N)[nH]1
InChI Key
AHAIUNAIAHSWPG-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
Names and Synonyms
- 2-(Methylthio)-4,6-Pyrimidinediamine Systematic Name
- 4,6-Pyrimidinediamine, 2-(methylthio)- Synonym
- Pyrimidine, 4,6-diamino-2-(methylthio)- Synonym
- 2-(Methylthio)-4,6-pyrimidinediamine Synonym
- 2-Methylthio-4,6-diaminopyrimidine Synonym
- 4,6-Diamino-2-(methylmercapto)pyrimidine Synonym
- 4,6-Diamino-2-(methylthio)pyrimidine Synonym
- NSC 44919 Synonym
- NSC 60555 Synonym
- 2-Methylsulfanyl-pyrimidine-4,6-diamine Synonym
- 2-Methylsulfanylpyrimidine-4,6-diamine Synonym
- 2-(Methylsulfanyl)pyrimidine-4,6-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.21 g/mol | CAS Common Chemistry |
| 156.21400000000003 g/mol | RDKit | |
| 156.214 g/mol | RDKit | |
| 157.092 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=NC(N)=CC1N)SC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AHAIUNAIAHSWPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C | CAS Common Chemistry |
| Name | 2-(Methylthio)-4,6-pyrimidinediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.55 Ų | RDKit |
| LogP | 0.19327 | RDKit |
| 0.1933 | RDKit | |
| Molar Refractivity | 40.6358 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 156.046967256 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 |
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200 ppm
180
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20
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| 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.
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MW = 156.21 g/mol. Edit any field — others recompute live.
