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Penthiopyrad
CAS: 183675-82-3 | C16H20F3N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183675-82-3
Molecular Formula:
C16H20F3N3OS
Molecular Mass:
359.42 g/mol
Names and Synonyms:
Penthiopyrad
1H-Pyrazole-4-carboxamide, N-[2-(1,3-dimethylbutyl)-3-thienyl]-1-methyl-3-(trifluoromethyl)-
N-[2-(1,3-Dimethylbutyl)-3-thienyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
MTF 753
Penthiopyrad
DPX-LEM 17
Gaia
Vertisan
Fontelis
Identifiers:
SMILES:
CC(C)CC(C)c1sccc1N=C(O)c1cn(C)nc1C(F)(F)F
InChI:
InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23)
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 | 359.42 g/mol | CAS Common Chemistry |
| 359.41700000000003 g/mol | RDKit | |
| 359.12791792 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CSC1C(C)CC(C)C)C2=CN(N=C2C(F)(F)F)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) | CAS Common Chemistry |
| InChI Key | InChIKey=PFFIDZXUXFLSSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Penthiopyrad | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.410000000000004 Ų | RDKit |
| LogP | 5.286300000000004 | RDKit |
| Molar Refractivity | 89.22480000000004 | RDKit |
