Back to Search
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 Mass:
143.17 g/mol
Names and Synonyms:
6-Aza-2-Thiothymine
1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-
as-Triazine-3,5(2H,4H)-dione, 6-methyl-3-thio-
as-Triazin-5-ol, 3-mercapto-6-methyl-
3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one
5-Methyl-2-thio-6-azauracil
2-Thio-6-azathymine
3-Mercapto-5-hydroxy-6-methyl-1,2,4-triazine
6-Aza-2-thiothymine
NSC 102906
NSC 1609
NSC 38618
3-Mercapto-6-methyl-1,2,4-triazin-5-ol
3-Mercapto-6-methyl-1,2,4-triazin-5(4H)-one
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)
Key Properties
Melting Point
218-219 °C @ Solvent: Water
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 |
|---|
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 | 143.17 g/mol | CAS Common Chemistry |
| 143.17100000000002 g/mol | RDKit | |
| 143.01533278 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=S)NN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NKOPQOSBROLOFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-219 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 6-Aza-2-thiothymine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.900000000000006 Ų | RDKit |
| LogP | 0.1743199999999998 | RDKit |
| Molar Refractivity | 33.4808 | RDKit |
