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Molecule
3-Chloro-5-(Trifluoromethyl)-2-Pyridinecarbothioamide
CAS: 175277-46-0 · C7H4ClF3N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175277-46-0
- Molecular Formula
- C7H4ClF3N2S
- Molecular Mass
- 240.64 g/mol
Identifiers
CAS Registry Number
175277-46-0
SMILES
N=C(S)c1ncc(C(F)(F)F)cc1Cl
InChI Key
CPVWNBFVUZXXRY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3N2S/c8-4-1-3(7(9,10)11)2-13-5(4)6(12)14/h1-2H,(H2,12,14)
Names and Synonyms
- 3-Chloro-5-(Trifluoromethyl)-2-Pyridinecarbothioamide Synonym
- 2-Pyridinecarbothioamide, 3-chloro-5-(trifluoromethyl)- Synonym
- 3-Chloro-5-(trifluoromethyl)-2-pyridinecarbothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.64 g/mol | CAS Common Chemistry |
| 240.63699999999997 g/mol | RDKit | |
| 240.637 g/mol | RDKit | |
| 240.627 g/mol | chempirical lib | |
| 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 |
| 3.009 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 50.06370000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 239.973581468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 240.64 g/mol. Edit any field — others recompute live.
