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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
Names and Synonyms:
Pifithrin
Ethanone, 1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)-benzothiazolyl)-, hydrobromide (1:1)
Ethanone, 1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)-benzothiazolyl)-, monohydrobromide
Pifithrin-α
Pifithrin
Identifiers:
SMILES:
Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
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
Key Properties
Melting Point
180 °C @ Solvent: Ethanol, Ethyl acetate
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 | 367.31 g/mol | CAS Common Chemistry |
| 367.3120000000001 g/mol | RDKit | |
| 366.04014632800005 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 90.63720000000002 | RDKit |
