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Thionicotinamide
CAS: 4621-66-3 | C6H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4621-66-3
Molecular Formula:
C6H6N2S
Molecular Weight:
138.195 g/mol
Names and Synonyms:
Thionicotinamide
Thio-3-pyridinecarboxamide
3-Pyridinethiocarboxamide
Nicotinothioamide
3-Thioamidopyridine
Thionicotinamide
Nicotinamide, thio-
3-Pyridinecarbothioamide
3-(Aminothiocarbonyl)pyridine
NSC 18336
Nicotinic acid thioamide
SR 4336
3-Pyridylthioformamide
3-Thiocarbamoylpyridine
Identifiers:
SMILES:
N=C(S)c1cccnc1
InChI:
InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
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 | 138.20 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)C=1C=NC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XQWBMZWDJAZPPX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 180-181 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | Thionicotinamide None | Legacy Database |
| LogP | 1.33677 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.195 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.025169192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.74 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.05170000000002 | RDKit |
