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2-Pyridinecarbothioamide
CAS: 5346-38-3 | C6H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5346-38-3
Molecular Formula:
C6H6N2S
Molecular Mass:
138.20 g/mol
Names and Synonyms:
2-Pyridinecarbothioamide
2-Pyridinecarbothioamide
Picolinamide, thio-
Picolinic acid thioamide
Picolinothioamide
Thiopicolinamide
Thio-2-pyridinecarboxamide
2-Thiocarbamoylpyridine
2-Thiopicolinamide
Pyridine-2-thioamide
NSC 1606
Pyridine-2-thiocarboxamide
Pyridine-2-carbothioic acid amide
Identifiers:
SMILES:
N=C(S)c1ccccn1
InChI:
InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
Key Properties
Melting Point
137 °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 | 138.20 g/mol | CAS Common Chemistry |
| 138.19499999999996 g/mol | RDKit | |
| 138.025169192 g/mol | RDKit | |
| Canonical SMILES | S=C(N)C1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2S/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=HYKQYVSNFPWGKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | 2-Pyridinecarbothioamide | 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 | 1.3367699999999998 | RDKit |
| Molar Refractivity | 40.05170000000002 | RDKit |
