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Tetrahydro-2-Methyl-3-Thioxo-1,2,4-Triazine-5,6-Dione
CAS: 58909-39-0 | C4H5N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58909-39-0
Molecular Formula:
C4H5N3O2S
Molecular Mass:
159.17 g/mol
Names and Synonyms:
Tetrahydro-2-Methyl-3-Thioxo-1,2,4-Triazine-5,6-Dione
1,2,4-Triazine-5,6-dione, tetrahydro-2-methyl-3-thioxo-
Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione
Ro 11-8390
2-Methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazine-3-thiol
2,5-Dihydro-6-hydroxy-2-methyl-5-oxo-3-mercapto-1,2,4-triazine
2-Methyl-3-sulfanylidene-1,2,4-triazinane-5,6-dione
Identifiers:
SMILES:
Cn1[nH]c(=O)c(O)nc1=S
InChI:
InChI=1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10)
Key Properties
Melting Point
235-240 °C
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 | 159.17 g/mol | CAS Common Chemistry |
| 159.0102474 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=S)N(NC1=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2S/c1-7-4(10)5-2(8)3(9)6-7/h1H3,(H,6,9)(H,5,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UMWWHOXOVPIGFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-240 °C | CAS Common Chemistry |
| Name | Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.91 Ų | RDKit |
| LogP | -0.45650999999999997 | RDKit |
| Molar Refractivity | 36.3275 | RDKit |
