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Molecule
Pifithrin
CAS: 63208-82-2 · C16H19BrN2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63208-82-2
- Molecular Formula
- C16H19BrN2OS
- Molecular Mass
- 367.31 g/mol
Identifiers
CAS Registry Number
63208-82-2
SMILES
Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChI Key
HAGVCKULCLQGRF-UHFFFAOYSA-N
InChI
InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
Names and Synonyms
- Pifithrin Common Name
- Ethanone, 1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)-benzothiazolyl)-, hydrobromide (1:1) Synonym
- Ethanone, 1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)-benzothiazolyl)-, monohydrobromide Synonym
- Pifithrin-α Synonym
- Pifithrin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.31 g/mol | CAS Common Chemistry |
| 367.3120000000001 g/mol | RDKit | |
| 367.312 g/mol | RDKit | |
| 369.198 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pifithrin | CAS Common Chemistry |
| Canonical SMILES | Br.O=C(C1=CC=C(C=C1)C)CN2C(=N)SC3=C2CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HAGVCKULCLQGRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C @ Solvent: Ethanol, Ethyl acetate | CAS Common Chemistry |
| Name | Pifithrin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.85 Ų | RDKit |
| LogP | 3.6770900000000015 | RDKit |
| 3.6771 | RDKit | |
| 3.81 | chempirical lib | |
| Molar Refractivity | 90.63720000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 366.04014632800005 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 = 367.31 g/mol. Edit any field — others recompute live.
