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Molecule
Thifluzamide
CAS: 130000-40-7 · C13H6Br2F6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130000-40-7
- Molecular Formula
- C13H6Br2F6N2O2S
- Molecular Mass
- 528.07 g/mol
Identifiers
CAS Registry Number
130000-40-7
SMILES
Cc1nc(C(F)(F)F)c(C(O)=Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1
InChI Key
WOSNCVAPUOFXEH-UHFFFAOYSA-N
InChI
InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)
Names and Synonyms
- Thifluzamide Common Name
- 5-Thiazolecarboxamide, N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)- Synonym
- N-[2,6-Dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-5-thiazolecarboxamide Synonym
- MON 24000 Synonym
- Thifluzamide Synonym
- Greatam Synonym
- Pulsor Synonym
- 2′,6′-Dibromo-2-methyl-4′-trifluoromethoxy-4-trifluoromethyl-1,3-thiazole-5-carboxyanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.07 g/mol | CAS Common Chemistry |
| 528.066 g/mol | RDKit | |
| 528.059 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=C(Br)C=C(OC(F)(F)F)C=C1Br)C=2SC(=NC2C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=WOSNCVAPUOFXEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | Thifluzamide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.71000000000001 Ų | RDKit |
| 54.71 Ų | RDKit | |
| LogP | 6.530220000000002 | RDKit |
| 6.5302 | RDKit | |
| Molar Refractivity | 89.20380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 525.842091952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 528.07 g/mol. Edit any field — others recompute live.
