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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 Weight:
142.18699999999998 g/mol
Names and Synonyms:
2,6-Diamino-4(3H)-Pyrimidinethione
4(3H)-Pyrimidinethione, 2,6-diamino-
4(1H)-Pyrimidinethione, 2,6-diamino-
4-Pyrimidinethiol, 2,6-diamino-
2,6-Diamino-4(3H)-pyrimidinethione
2,4-Diamino-6-mercaptopyrimidine
2,4-Diaminopyrimidine-6-thione
NSC 12888
2,4-Diaminopyrimidine-6-thiol
2,6-Diaminopyrimidine-4-thiol
2,6-Diamino-1H-pyrimidine-4-thione
2,6-Diamino-1,4-dihydropyrimidine-4-thione
2,6-Diamino-3,4-dihydropyrimidine-4-thione
Identifiers:
SMILES:
N=c1nc(S)cc(N)[nH]1
InChI:
InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.18699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.031317192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 78.55000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2399300000000001 | RDKit |
| molecular_mass | 142.19 g/mol | Legacy Database |
| cas-canonical-smile | S=C1N=C(N)NC(N)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4S/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=SOUUDGAWOJKDRN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >230 °C (decomp) @ Solvent: Water None | Legacy Database |
| cas-name | 2,6-Diamino-4(3H)-pyrimidinethione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.1068 | RDKit |
