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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 Weight:
142.187 g/mol
Names and Synonyms:
4,6-Diamino-2-Mercaptopyrimidine
2-Thio-6-aminocytosine
4,6-Diamino-2-thiopyrimidine
4,6-Diamino-1H-pyrimidine-2-thione
4,6-Diaminopyrimidine-2-thione
4,6-Diamino-1,2-dihydro-2-thioxopyrimidine
4,6-Diamino-2-mercaptopyrimidine
2-Pyrimidinethiol, 4,6-diamino-
NSC 1586
4,6-Diamino-2-pyrimidinethiol
2-Mercapto-4,6-diaminopyrimidine
4,6-Diamino-2(1H)-pyrimidinethione
4,6-Diaminopyrimidine-2(1H)-thione
NSC 680831
4,6-Diamino-2-thiouracil
2(1H)-Pyrimidinethione, 4,6-diamino-
Identifiers:
SMILES:
N=c1cc(N)nc(S)[nH]1
InChI:
InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)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 | 142.187 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 | -0.23992999999999998 | RDKit |
| molecular_mass | 142.19 g/mol | Legacy Database |
| cas-canonical-smile | S=C1N=C(N)C=C(N)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QCAWOHUJKPKOMD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >360 °C None | Legacy Database |
| cas-name | 4,6-Diamino-2-mercaptopyrimidine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.1068 | RDKit |
