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Molecule
Capsazepine
CAS: 138977-28-3 · C19H21ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138977-28-3
- Molecular Formula
- C19H21ClN2O2S
- Molecular Mass
- 376.91 g/mol
Identifiers
CAS Registry Number
138977-28-3
SMILES
Oc1cc2c(cc1O)CN(C(S)=NCCc1ccc(Cl)cc1)CCC2
InChI Key
DRCMAZOSEIMCHM-UHFFFAOYSA-N
InChI
InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
Names and Synonyms
- Capsazepine Common Name
- 2H-2-Benzazepine-2-carbothioamide, N-[2-(4-chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy- Synonym
- N-[2-(4-Chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide Synonym
- Capsazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.91 g/mol | CAS Common Chemistry |
| 376.9090000000001 g/mol | RDKit | |
| 376.909 g/mol | RDKit | |
| 376.899 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Capsazepine | CAS Common Chemistry |
| Canonical SMILES | S=C(NCCC1=CC=C(Cl)C=C1)N2CC3=CC(O)=C(O)C=C3CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25) | CAS Common Chemistry |
| InChI Key | InChIKey=DRCMAZOSEIMCHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Capsazepine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.06 Ų | RDKit |
| LogP | 4.0279000000000025 | RDKit |
| 4.0279 | RDKit | |
| 4.35 | chempirical lib | |
| Molar Refractivity | 104.94660000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 376.10122659200005 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 |
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200 ppm
180
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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 = 376.91 g/mol. Edit any field — others recompute live.
