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6-Aza-2-Thiothymine
CAS: 615-76-9 | C4H5N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-76-9
Molecular Formula:
C4H5N3OS
Molecular Weight:
143.17100000000002 g/mol
Names and Synonyms:
6-Aza-2-Thiothymine
3-Mercapto-6-methyl-1,2,4-triazin-5(4H)-one
3-Mercapto-6-methyl-1,2,4-triazin-5-ol
NSC 38618
NSC 1609
NSC 102906
6-Aza-2-thiothymine
3-Mercapto-5-hydroxy-6-methyl-1,2,4-triazine
2-Thio-6-azathymine
5-Methyl-2-thio-6-azauracil
3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one
as-Triazin-5-ol, 3-mercapto-6-methyl-
as-Triazine-3,5(2H,4H)-dione, 6-methyl-3-thio-
1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-
Identifiers:
SMILES:
Cc1nnc(S)nc1O
InChI:
InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=S)NN=C1C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=NKOPQOSBROLOFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 218-219 °C @ Solvent: Water None | Legacy Database |
| cas-name | 6-Aza-2-thiothymine None | Legacy Database |
| LogP | 0.1743199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.17100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.01533278 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 58.900000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.4808 | RDKit |
