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Molecule
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
Identifiers
CAS Registry Number
69327-76-0
SMILES
CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C
InChI Key
PRLVTUNWOQKEAI-UHFFFAOYSA-N
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
Names and Synonyms
- Buprofezin Common Name
- 4H-1,3,5-Thiadiazin-4-one, 2-[(1,1-dimethylethyl)imino]tetrahydro-3-(1-methylethyl)-5-phenyl- Synonym
- 2-[(1,1-Dimethylethyl)imino]tetrahydro-3-(1-methylethyl)-5-phenyl-4H-1,3,5-thiadiazin-4-one Synonym
- NNI 750 Synonym
- Buprofezin Synonym
- Applaud Synonym
- Stater Synonym
- Courier Synonym
- Talus Synonym
- Applaud 40SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.45 g/mol | CAS Common Chemistry |
| 305.4470000000001 g/mol | RDKit | |
| 305.447 g/mol | RDKit | |
| 305.44 g/mol | chempirical lib | |
| 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 |
| 35.91 Ų | RDKit | |
| LogP | 4.1822000000000035 | RDKit |
| 4.1822 | RDKit | |
| Molar Refractivity | 90.93800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 305.156183356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 305.45 g/mol. Edit any field — others recompute live.
