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Molecule
Fenbendazole
CAS: 43210-67-9 · C15H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 43210-67-9
- Molecular Formula
- C15H13N3O2S
- Molecular Mass
- 299.36 g/mol
Identifiers
CAS Registry Number
43210-67-9
SMILES
COC(O)=Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChI Key
HDDSHPAODJUKPD-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
Names and Synonyms
- Fenbendazole Synonym
- Carbamic acid, N-[6-(phenylthio)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Carbamic acid, [5-(phenylthio)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Fenbendazol Synonym
- Fenbendazole Synonym
- Methyl 5-(phenylthio)-2-benzimidazolecarbamate Synonym
- HOE 881 Synonym
- 2-(Methoxycarbonylamino)-5-(phenylthio)benzimidazole Synonym
- Panacur Synonym
- Methyl [5-(phenylthio)-1H-benzimidazol-2-yl]carbamate Synonym
- Fenbion Synonym
- Safe-Guard Synonym
- Febendazole Synonym
- Axilur Synonym
- Vigisol Synonym
- (5-Phenylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester Synonym
- Panacur AquaSol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.36 g/mol | CAS Common Chemistry |
| 299.355 g/mol | RDKit | |
| 301.241 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(SC=3C=CC=CC3)=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=HDDSHPAODJUKPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C (decomp) | CAS Common Chemistry |
| Name | Fenbendazole | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| 66.21 Ų | chempirical lib | |
| LogP | 3.9060000000000015 | RDKit |
| 3.906 | RDKit | |
| Molar Refractivity | 83.39150000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 299.0728476560001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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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 = 299.36 g/mol. Edit any field — others recompute live.
