1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine

C19H23BrN2S — CID 3086885

IUPAC1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine
SMILESCC(c1cc(Br)ccc1Sc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C19H23BrN2S/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyVEDFCEIQOILFRA-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.91
Rot. Bonds4

About 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine

1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine (PubChem CID 3086885) has the molecular formula C19H23BrN2S and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine
PubChem CID3086885
Molecular FormulaC19H23BrN2S
Molecular Weight391.38 g/mol
Exact Mass390.08
IUPAC Name1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine
SMILESCC(c1cc(Br)ccc1Sc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C19H23BrN2S/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyVEDFCEIQOILFRA-UHFFFAOYSA-N
XLogP4.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine?
The IUPAC name of 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine (CID 3086885) is 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine is CC(c1cc(Br)ccc1Sc1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine?
The InChIKey is VEDFCEIQOILFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2S/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine?
1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine has a molecular weight of 391.38 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine is sourced from PubChem (CID 3086885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).