Back to Search
Molecule
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
Identifiers
CAS Registry Number
615-76-9
SMILES
Cc1nnc(S)nc1O
InChI Key
NKOPQOSBROLOFP-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
Names and Synonyms
- 6-Aza-2-Thiothymine Systematic Name
- 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo- Synonym
- as-Triazine-3,5(2H,4H)-dione, 6-methyl-3-thio- Synonym
- as-Triazin-5-ol, 3-mercapto-6-methyl- Synonym
- 3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one Synonym
- 5-Methyl-2-thio-6-azauracil Synonym
- 2-Thio-6-azathymine Synonym
- 3-Mercapto-5-hydroxy-6-methyl-1,2,4-triazine Synonym
- 6-Aza-2-thiothymine Synonym
- NSC 102906 Synonym
- NSC 1609 Synonym
- NSC 38618 Synonym
- 3-Mercapto-6-methyl-1,2,4-triazin-5-ol Synonym
- 3-Mercapto-6-methyl-1,2,4-triazin-5(4H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.17 g/mol | CAS Common Chemistry |
| 143.17100000000002 g/mol | RDKit | |
| 143.171 g/mol | RDKit | |
| 143.164 g/mol | chempirical lib | |
| 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 |
| 58.9 Ų | RDKit | |
| LogP | 0.1743199999999998 | RDKit |
| 0.1743 | RDKit | |
| Molar Refractivity | 33.4808 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 143.01533278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 143.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3OS.
