Pifithrin

C₁₆H₁₉BrN₂OSCAS 63208-82-2367.31 g/mol

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Properties

Molecular formula: C₁₆H₁₉BrN₂OS
Molar mass: 367.31 g/mol
Exact mass: 366.0401 Da
Melting point: 180 °C
logP: 3.68Crippen estimate
Polar surface area: 45.9 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

63208-82-2

SMILES

Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1

InChIKey

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

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Names and synonyms

3 names

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

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Similar compounds

4′-Methylpropiophenone5337-93-937 % similar 1-(4-Methylphenyl)-1-pentanone1671-77-837 % similar 2-Chloro-1-(4-methylphenyl)ethanone4209-24-936 % similar 4-Methylphenacyl bromide619-41-036 % similar 1-(4-Methylphenyl)-1-butanone4160-52-535 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-834 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-933 % similar 1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione720-94-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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