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4-Pyridinecarbothioamide
CAS: 2196-13-6 | C6H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2196-13-6
Molecular Formula:
C6H6N2S
Molecular Mass:
138.20 g/mol
Names and Synonyms:
4-Pyridinecarbothioamide
4-Pyridinecarbothioamide
Isonicotinamide, thio-
Isonicotinic acid thioamide
Thioisonicotinamide
Thio-4-pyridinecarboxamide
Isothionicotinamide
4-Pyridylthiocarboxamide
4-Pyridinethiocarboxamide
NSC 1607
4-(Aminothiocarbonyl)pyridine
4-Pyridinethioamide
Identifiers:
SMILES:
NC(=S)c1ccncc1
InChI:
InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
Key Properties
Melting Point
210 °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 | 138.20 g/mol | CAS Common Chemistry |
| 138.195 g/mol | RDKit | |
| 138.025169192 g/mol | RDKit | |
| Canonical SMILES | S=C(N)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KPIIGXWUNXGGCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Pyridinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 0.7158000000000001 | RDKit |
| Molar Refractivity | 40.12440000000001 | RDKit |
