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Febantel
CAS: 58306-30-2 | C20H22N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58306-30-2
Molecular Formula:
C20H22N4O6S
Molecular Mass:
446.49 g/mol
Names and Synonyms:
Febantel
Carbamic acid, N,N′-[[2-[(2-methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]bis-, C,C′-dimethyl ester
Carbamic acid, [[2-[(methoxyacetyl)amino]-4-(phenylthio)phenyl]carbonimidoyl]bis-, dimethyl ester
Febantel
Rintal
N-([[2-(2-Methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino][(methoxycarbonyl)imino]methyl)carbamate
Identifiers:
SMILES:
COCC(O)=Nc1cc(Sc2ccccc2)ccc1N=C(N=C(O)OC)N=C(O)OC
InChI:
InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
Key Properties
Melting Point
129.5 °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 | 446.49 g/mol | CAS Common Chemistry |
| 446.48500000000024 g/mol | RDKit | |
| 446.12600542399997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(=NC1=CC=C(SC=2C=CC=CC2)C=C1NC(=O)COC)NC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=HMCCXLBXIJMERM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129.5 °C | CAS Common Chemistry |
| Name | Febantel | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 137.82 Ų | RDKit |
| LogP | 4.180500000000004 | RDKit |
| Molar Refractivity | 119.84740000000008 | RDKit |
