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3-Chloro-5-(Trifluoromethyl)-2-Pyridinecarbothioamide
CAS: 175277-46-0 | C7H4ClF3N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175277-46-0
Molecular Formula:
C7H4ClF3N2S
Molecular Mass:
240.64 g/mol
Names and Synonyms:
3-Chloro-5-(Trifluoromethyl)-2-Pyridinecarbothioamide
2-Pyridinecarbothioamide, 3-chloro-5-(trifluoromethyl)-
3-Chloro-5-(trifluoromethyl)-2-pyridinecarbothioamide
Identifiers:
SMILES:
N=C(S)c1ncc(C(F)(F)F)cc1Cl
InChI:
InChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
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 |
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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 | 240.64 g/mol | CAS Common Chemistry |
| 240.63699999999997 g/mol | RDKit | |
| 239.973581468 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CN=C(C(=S)N)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CPVWNBFVUZXXRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-(trifluoromethyl)-2-pyridinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.0089699999999997 | RDKit |
| Molar Refractivity | 50.06370000000001 | RDKit |
