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2-(Methylthio)-4,6-Pyrimidinediamine
CAS: 1005-39-6 | C5H8N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1005-39-6
Molecular Formula:
C5H8N4S
Molecular Mass:
156.21 g/mol
Names and Synonyms:
2-(Methylthio)-4,6-Pyrimidinediamine
4,6-Pyrimidinediamine, 2-(methylthio)-
Pyrimidine, 4,6-diamino-2-(methylthio)-
2-(Methylthio)-4,6-pyrimidinediamine
2-Methylthio-4,6-diaminopyrimidine
4,6-Diamino-2-(methylmercapto)pyrimidine
4,6-Diamino-2-(methylthio)pyrimidine
NSC 44919
NSC 60555
2-Methylsulfanyl-pyrimidine-4,6-diamine
2-Methylsulfanylpyrimidine-4,6-diamine
2-(Methylsulfanyl)pyrimidine-4,6-diamine
Identifiers:
SMILES:
CSc1nc(N)cc(=N)[nH]1
InChI:
InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
Key Properties
Melting Point
188-189 °C
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 |
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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 | 156.21 g/mol | CAS Common Chemistry |
| 156.21400000000003 g/mol | RDKit | |
| 156.046967256 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 40.6358 | RDKit |
