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Buprofezin
CAS: 69327-76-0 | C16H23N3OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69327-76-0
Molecular Formula:
C16H23N3OS
Molecular Mass:
305.45 g/mol
Names and Synonyms:
Buprofezin
4H-1,3,5-Thiadiazin-4-one, 2-[(1,1-dimethylethyl)imino]tetrahydro-3-(1-methylethyl)-5-phenyl-
2-[(1,1-Dimethylethyl)imino]tetrahydro-3-(1-methylethyl)-5-phenyl-4H-1,3,5-thiadiazin-4-one
NNI 750
Buprofezin
Applaud
Stater
Courier
Talus
Applaud 40SC
Identifiers:
SMILES:
CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C
InChI:
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3
Key Properties
Melting Point
105 °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 | 305.45 g/mol | CAS Common Chemistry |
| 305.4470000000001 g/mol | RDKit | |
| 305.156183356 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Buprofezin | CAS Common Chemistry |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)CSC(=NC(C)(C)C)N1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PRLVTUNWOQKEAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | Buprofezin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.910000000000004 Ų | RDKit |
| LogP | 4.1822000000000035 | RDKit |
| Molar Refractivity | 90.93800000000005 | RDKit |
