Back to Search
Thioridazine Hydrochloride
CAS: 130-61-0 | C21H27ClN2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130-61-0
Molecular Formula:
C21H27ClN2S2
Molecular Mass:
407.05 g/mol
Names and Synonyms:
Thioridazine Hydrochloride
10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-, hydrochloride (1:1)
Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)-, monohydrochloride
10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-, monohydrochloride
Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)-, hydrochloride
Mellaril hydrochloride
2-Methylmercapto-10-[2-(N-methyl-2-piperidyl)ethyl]phenothiazine hydrochloride
10-[3-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)phenothiazine hydrochloride
Thioridazine hydrochloride
Melleril
Mellaril
Melleril (tablet)
Orsanil
Stalleril
Aldazine
Ridazin
Novoridazine
Melleretten
Mallorol
NSC 186060
Thioril
Thiozine
10-[2-(1-Methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride
Identifiers:
SMILES:
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
InChI:
InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
Key Properties
Melting Point
158-160 °C
CAS Common Chemistry
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 | 407.05 g/mol | CAS Common Chemistry |
| 407.04799999999994 g/mol | RDKit | |
| 406.130418544 g/mol | RDKit | |
| Canonical SMILES | Cl.S1C=2C=CC=CC2N(C3=CC(SC)=CC=C13)CCC4N(C)CCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NZFNXWQNBYZDAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | Thioridazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 6.307400000000006 | RDKit |
| Molar Refractivity | 117.92800000000004 | RDKit |
