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Molecule
Liranaftate
CAS: 88678-31-3 · C18H20N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88678-31-3
- Molecular Formula
- C18H20N2O2S
- Molecular Mass
- 328.44 g/mol
Identifiers
CAS Registry Number
88678-31-3
SMILES
COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
InChI Key
VPHPQNGOVQYUMG-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
Names and Synonyms
- Liranaftate Synonym
- Carbamothioic acid, N-(6-methoxy-2-pyridinyl)-N-methyl-, O-(5,6,7,8-tetrahydro-2-naphthalenyl) ester Synonym
- Carbamothioic acid, (6-methoxy-2-pyridinyl)methyl-, O-(5,6,7,8-tetrahydro-2-naphthalenyl) ester Synonym
- Piritetrate Synonym
- Liranaftate Synonym
- M 732 Synonym
- O-5,6,7,8-Tetrahydro-2-naphthyl 6-methoxy-2-pyridyl(methyl)thiocarbamate Synonym
- O-(5,6,7,8-Tetrahydro-2-naphthyl) N-(6-methoxy-2-pyridyl)-N-methylthiocarbamate Synonym
- Zefnart Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.44 g/mol | CAS Common Chemistry |
| 328.4370000000002 g/mol | RDKit | |
| 328.437 g/mol | RDKit | |
| 328.43 g/mol | chempirical lib | |
| Canonical SMILES | S=C(OC1=CC=C2C(=C1)CCCC2)N(C3=NC(OC)=CC=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPHPQNGOVQYUMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Liranaftate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.59 Ų | RDKit |
| LogP | 3.7691000000000026 | RDKit |
| 3.7691 | RDKit | |
| 3.45 | chempirical lib | |
| Molar Refractivity | 95.50200000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 328.12454888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 328.44 g/mol. Edit any field — others recompute live.
