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

C54H69Br3N6S3 — CID 167628758

IUPAC1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
SMILESBr.Brc1ccccc1Br.C1CNCCN1.Cc1ccc(S)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=1S/2C18H22N2S.C8H10S.C6H4Br2.C4H10N2.BrH/c2*1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;1-6-3-4-8(9)7(2)5-6;7-5-3-1-2-4-6(5)8;1-2-6-4-3-5-1;/h2*3-8,13,19H,9-12H2,1-2H3;3-5,9H,1-2H3;1-4H;5-6H,1-4H2;1H
InChIKeyVAAZVOTVADBEID-UHFFFAOYSA-N
MW1138.10 g/mol
LogP13.29
Rot. Bonds6

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

1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide (PubChem CID 167628758) has the molecular formula C54H69Br3N6S3 and a molecular weight of 1138.10 g/mol. Its IUPAC name is 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide.

Molecular Properties

Compound Name1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
PubChem CID167628758
Molecular FormulaC54H69Br3N6S3
Molecular Weight1138.10 g/mol
Exact Mass1134.23
IUPAC Name1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
SMILESBr.Brc1ccccc1Br.C1CNCCN1.Cc1ccc(S)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=1S/2C18H22N2S.C8H10S.C6H4Br2.C4H10N2.BrH/c2*1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;1-6-3-4-8(9)7(2)5-6;7-5-3-1-2-4-6(5)8;1-2-6-4-3-5-1;/h2*3-8,13,19H,9-12H2,1-2H3;3-5,9H,1-2H3;1-4H;5-6H,1-4H2;1H
InChIKeyVAAZVOTVADBEID-UHFFFAOYSA-N
XLogP13.29
TPSA54.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.10
LogP ≤ 513.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
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
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
CID 126620896
1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169
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
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide?
The IUPAC name of 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide (CID 167628758) is 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide.
What is the SMILES notation for 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide?
The canonical SMILES for 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide is Br.Brc1ccccc1Br.C1CNCCN1.Cc1ccc(S)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.
What is the InChIKey of 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide?
The InChIKey is VAAZVOTVADBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22N2S.C8H10S.C6H4Br2.C4H10N2.BrH/c2*1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;1-6-3-4-8(9)7(2)5-6;7-5-3-1-2-4-6(5)8;1-2-6-4-3-5-1;/h2*3-8,13,19H,9-12H2,1-2H3;3-5,9H,1-2H3;1-4H;5-6H,1-4H2;1H.
What are the key properties of 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide?
1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide has a molecular weight of 1138.10 g/mol, XLogP of 13.29, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide is sourced from PubChem (CID 167628758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).