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Molecule
Pyrantel
CAS: 15686-83-6 · C11H14N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15686-83-6
- Molecular Formula
- C11H14N2S
- Molecular Mass
- 206.31 g/mol
Identifiers
CAS Registry Number
15686-83-6
SMILES
CN1CCCN=C1/C=C/c1cccs1
InChI Key
YSAUAVHXTIETRK-AATRIKPKSA-N
InChI
InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+
Names and Synonyms
- Pyrantel Synonym
- Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]- Synonym
- Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)vinyl]-, (E)- Synonym
- Pyrimidine, 1,4,5,6-tetrahydro-1-methyl-2-[2-(2-thienyl)ethenyl]-, (E)- Synonym
- 1,4,5,6-Tetrahydro-1-methyl-2-[(1E)-2-(2-thienyl)ethenyl]pyrimidine Synonym
- Pyrantel Synonym
- 1,4,5,6-Tetrahydro-1-methyl-2-[trans-2-(2-thienyl)vinyl]pyrimidine Synonym
- Pyrequan Synonym
- Ascarel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.31 g/mol | CAS Common Chemistry |
| 206.31400000000002 g/mol | RDKit | |
| 206.314 g/mol | RDKit | |
| Canonical SMILES | N1=C(C=CC=2SC=CC2)N(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=YSAUAVHXTIETRK-AATRIKPKSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | Pyrantel | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.6 Ų | RDKit |
| 15.37 Ų | chempirical lib | |
| LogP | 2.4953000000000003 | RDKit |
| 2.4953 | RDKit | |
| Molar Refractivity | 62.90200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 206.087769448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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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.
External Resources
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MW = 206.31 g/mol. Edit any field — others recompute live.
