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Molecule
Thioridazine Hydrochloride
CAS: 130-61-0 · C21H27ClN2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-61-0
- Molecular Formula
- C21H27ClN2S2
- Molecular Mass
- 407.05 g/mol
Identifiers
CAS Registry Number
130-61-0
SMILES
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
InChI Key
NZFNXWQNBYZDAQ-UHFFFAOYSA-N
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
Names and Synonyms
- Thioridazine Hydrochloride Synonym
- 10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-, hydrochloride (1:1) Synonym
- Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)-, monohydrochloride Synonym
- 10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-, monohydrochloride Synonym
- Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)-, hydrochloride Synonym
- Mellaril hydrochloride Synonym
- 2-Methylmercapto-10-[2-(N-methyl-2-piperidyl)ethyl]phenothiazine hydrochloride Synonym
- 10-[3-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)phenothiazine hydrochloride Synonym
- Thioridazine hydrochloride Synonym
- Melleril Synonym
- Mellaril Synonym
- Melleril (tablet) Synonym
- Orsanil Synonym
- Stalleril Synonym
- Aldazine Synonym
- Ridazin Synonym
- Novoridazine Synonym
- Melleretten Synonym
- Mallorol Synonym
- NSC 186060 Synonym
- Thioril Synonym
- Thiozine Synonym
- 10-[2-(1-Methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.05 g/mol | CAS Common Chemistry |
| 407.04799999999994 g/mol | RDKit | |
| 407.048 g/mol | RDKit | |
| 408.924 g/mol | chempirical lib | |
| 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 |
| 6.3074 | RDKit | |
| 6.1 | chempirical lib | |
| Molar Refractivity | 117.92800000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 406.130418544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
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MW = 407.05 g/mol. Edit any field — others recompute live.
