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Molecule
(±)-Promethazine
CAS: 60-87-7 · C17H20N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-87-7
- Molecular Formula
- C17H20N2S
- Molecular Mass
- 284.43 g/mol
Identifiers
CAS Registry Number
60-87-7
SMILES
CC(CN1c2ccccc2Sc2ccccc21)N(C)C
InChI Key
PWWVAXIEGOYWEE-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
Names and Synonyms
- (±)-Promethazine Synonym
- 10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl- Synonym
- Phenothiazine, 10-[2-(dimethylamino)propyl]- Synonym
- N,N,α-Trimethyl-10H-phenothiazine-10-ethanamine Synonym
- Dimapp Synonym
- (2-Dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine Synonym
- 10-[2-(Dimethylamino)propyl]phenothiazine Synonym
- Proazamine Synonym
- Procit Synonym
- Promethazine Synonym
- Vallergine Synonym
- RP 3277 Synonym
- Prothazin Synonym
- Diphergan Synonym
- Protazine Synonym
- (±)-Promethazine Synonym
- Prometazin Synonym
- NSC 30321 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.43 g/mol | CAS Common Chemistry |
| 284.428 g/mol | RDKit | |
| 286.314 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWWVAXIEGOYWEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | (±)-Promethazine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 4.239400000000003 | RDKit |
| 4.2394 | RDKit | |
| Molar Refractivity | 87.16200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 284.13471963999996 g/mol | RDKit |
| Boiling Point | 190-192 °C @ 3 Torr | CAS Common Chemistry |
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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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 = 284.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H20N2S.
