chempirical

Vortioxetine hydrobromide

C18H23BrN2SCAS 960203-27-4379.36 g/mol

Open in Covalent MOL file
HBrSNNH
Secondary amineSulfideTertiary amine

Properties

Molecular formula
C18H23BrN2S
Molar mass
379.36 g/mol
Exact mass
378.0765 Da
logP
4.44Crippen estimate
Polar surface area
15.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
960203-27-4
SMILES
Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIKey
VNGRUFUIHGGOOM-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-, hydrobromide (1:1)
  • Lu AA 21004 hydrobromide
  • 1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine hydrobromide

Work with Vortioxetine hydrobromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Vortioxetine508233-74-795 % similar 1-(2,4-Dimethylphenyl)piperazine1013-76-958 % similar 1-(2,5-Dimethylphenyl)piperazine1013-25-855 % similar 1-(2-Methylphenyl)piperazine39512-51-151 % similar 1-(2-Methoxyphenyl)piperazine hydrobromide100939-96-645 % similar 1-(2,3-Dimethylphenyl)piperazine1013-22-545 % similar 1-(3-Methylphenyl)piperazine41186-03-243 % similar 1-(2-Chlorophenyl)piperazine39512-50-041 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook