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Molecule
Diafenthiuron
CAS: 80060-09-9 · C23H32N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80060-09-9
- Molecular Formula
- C23H32N2OS
- Molecular Mass
- 384.59 g/mol
Identifiers
CAS Registry Number
80060-09-9
SMILES
CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N=C(S)NC(C)(C)C
InChI Key
WOWBFOBYOAGEEA-UHFFFAOYSA-N
InChI
InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
Names and Synonyms
- Diafenthiuron Synonym
- Thiourea, N-[2,6-bis(1-methylethyl)-4-phenoxyphenyl]-N′-(1,1-dimethylethyl)- Synonym
- N-[2,6-Bis(1-methylethyl)-4-phenoxyphenyl]-N′-(1,1-dimethylethyl)thiourea Synonym
- Diafenthiuron Synonym
- CGA 106630 Synonym
- Polo Synonym
- Pegasus Synonym
- Pegasus (pesticide) Synonym
- Dingminiao Synonym
- Gamba Synonym
- 1-tert-Butyl-3-(2,6-diisopropyl-4-phenoxyphenyl)thiourea Synonym
- Phoenix Synonym
- Phoenix (thiourea insecticide) Synonym
- Polo 500 SC Synonym
- Polo 500 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.59 g/mol | CAS Common Chemistry |
| 384.58900000000006 g/mol | RDKit | |
| 384.589 g/mol | RDKit | |
| 384.582 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diafenthiuron | CAS Common Chemistry |
| Canonical SMILES | S=C(NC=1C(=CC(OC=2C=CC=CC2)=CC1C(C)C)C(C)C)NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) | CAS Common Chemistry |
| InChI Key | InChIKey=WOWBFOBYOAGEEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | Diafenthiuron | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.62 Ų | RDKit |
| LogP | 7.031100000000007 | RDKit |
| 7.0311 | RDKit | |
| Molar Refractivity | 120.10570000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 384.22353464400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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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 = 384.59 g/mol. Edit any field — others recompute live.
