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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
Names and Synonyms:
Capsazepine
2H-2-Benzazepine-2-carbothioamide, N-[2-(4-chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-
N-[2-(4-Chlorophenyl)ethyl]-1,3,4,5-tetrahydro-7,8-dihydroxy-2H-2-benzazepine-2-carbothioamide
Capsazepine
Identifiers:
SMILES:
Oc1cc2c(cc1O)CN(C(S)=NCCc1ccc(Cl)cc1)CCC2
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)
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 | 376.91 g/mol | CAS Common Chemistry |
| 376.9090000000001 g/mol | RDKit | |
| 376.10122659200005 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 104.94660000000002 | RDKit |
