1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine

C57H72BrN5S3 — CID 161099732

IUPAC1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccc(Sc2ccccc2Br)c(C)c1.Cc1ccc(Sc2ccccc2N2CCCCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C19H24N2S.C19H23NS.C14H13BrS.C5H12N2/c1-15-8-9-18(16(2)14-15)22-19-7-5-4-6-17(19)21-12-10-20(3)11-13-21;1-15-10-11-18(16(2)14-15)21-19-9-5-4-8-17(19)20-12-6-3-7-13-20;1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15;1-7-4-2-6-3-5-7/h4-9,14H,10-13H2,1-3H3;4-5,8-11,14H,3,6-7,12-13H2,1-2H3;3-9H,1-2H3;6H,2-5H2,1H3
InChIKeyUIGLIZPVBGHXLA-UHFFFAOYSA-N
MW1003.34 g/mol
LogP14.39
Rot. Bonds8

About 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine

1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine (PubChem CID 161099732) has the molecular formula C57H72BrN5S3 and a molecular weight of 1003.34 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine
PubChem CID161099732
Molecular FormulaC57H72BrN5S3
Molecular Weight1003.34 g/mol
Exact Mass1001.41
IUPAC Name1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccc(Sc2ccccc2Br)c(C)c1.Cc1ccc(Sc2ccccc2N2CCCCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C19H24N2S.C19H23NS.C14H13BrS.C5H12N2/c1-15-8-9-18(16(2)14-15)22-19-7-5-4-6-17(19)21-12-10-20(3)11-13-21;1-15-10-11-18(16(2)14-15)21-19-9-5-4-8-17(19)20-12-6-3-7-13-20;1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15;1-7-4-2-6-3-5-7/h4-9,14H,10-13H2,1-3H3;4-5,8-11,14H,3,6-7,12-13H2,1-2H3;3-9H,1-2H3;6H,2-5H2,1H3
InChIKeyUIGLIZPVBGHXLA-UHFFFAOYSA-N
XLogP14.39
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.34
LogP ≤ 514.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine with MolForge

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Related Compounds

acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
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CID 167628758
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
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1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
CID 118105441
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CID 118753351
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1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 157226853
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine (CID 161099732) is 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine is CN1CCNCC1.Cc1ccc(Sc2ccccc2Br)c(C)c1.Cc1ccc(Sc2ccccc2N2CCCCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCN(C)CC2)c(C)c1.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine?
The InChIKey is UIGLIZPVBGHXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S.C19H23NS.C14H13BrS.C5H12N2/c1-15-8-9-18(16(2)14-15)22-19-7-5-4-6-17(19)21-12-10-20(3)11-13-21;1-15-10-11-18(16(2)14-15)21-19-9-5-4-8-17(19)20-12-6-3-7-13-20;1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15;1-7-4-2-6-3-5-7/h4-9,14H,10-13H2,1-3H3;4-5,8-11,14H,3,6-7,12-13H2,1-2H3;3-9H,1-2H3;6H,2-5H2,1H3.
What are the key properties of 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine?
1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine has a molecular weight of 1003.34 g/mol, XLogP of 14.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine is sourced from PubChem (CID 161099732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).