1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide

C18H23BrN2S — CID 56843850

IUPAC1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide
SMILESBr.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=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
InChIKeyVNGRUFUIHGGOOM-UHFFFAOYSA-N
MW379.37 g/mol
LogP4.44
Rot. Bonds3

About 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide (PubChem CID 56843850) has the molecular formula C18H23BrN2S and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide
PubChem CID56843850
Molecular FormulaC18H23BrN2S
Molecular Weight379.37 g/mol
Exact Mass378.08
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide
SMILESBr.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=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
InChIKeyVNGRUFUIHGGOOM-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide (CID 56843850) is 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide is Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide?
The InChIKey is VNGRUFUIHGGOOM-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide?
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide has a molecular weight of 379.37 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide is sourced from PubChem (CID 56843850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).