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Molecule
Thionicotinamide
CAS: 4621-66-3 · C6H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4621-66-3
- Molecular Formula
- C6H6N2S
- Molecular Mass
- 138.20 g/mol
Identifiers
CAS Registry Number
4621-66-3
SMILES
N=C(S)c1cccnc1
InChI Key
XQWBMZWDJAZPPX-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Names and Synonyms
- Thionicotinamide Common Name
- 3-Pyridinecarbothioamide Synonym
- Nicotinamide, thio- Synonym
- Thionicotinamide Synonym
- 3-Thioamidopyridine Synonym
- Nicotinothioamide Synonym
- 3-Pyridinethiocarboxamide Synonym
- Thio-3-pyridinecarboxamide Synonym
- 3-Thiocarbamoylpyridine Synonym
- 3-Pyridylthioformamide Synonym
- SR 4336 Synonym
- Nicotinic acid thioamide Synonym
- NSC 18336 Synonym
- 3-(Aminothiocarbonyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.20 g/mol | CAS Common Chemistry |
| 138.195 g/mol | RDKit | |
| 138.188 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XQWBMZWDJAZPPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Thionicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.74 Ų | RDKit |
| LogP | 1.33677 | RDKit |
| 1.3368 | RDKit | |
| Molar Refractivity | 40.05170000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.025169192 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
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MW = 138.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2S.
