bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid

C38H46N4O4S2 — CID 172741870

IUPACbis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/2C18H22N2S.C2H2O4/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;3-1(4)2(5)6/h2*3-8,13,19H,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJFARVUFQYUDZNV-UHFFFAOYSA-N
MW686.94 g/mol
LogP6.88
Rot. Bonds6

About bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid

bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid (PubChem CID 172741870) has the molecular formula C38H46N4O4S2 and a molecular weight of 686.94 g/mol. Its IUPAC name is bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid.

Molecular Properties

Compound Namebis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
PubChem CID172741870
Molecular FormulaC38H46N4O4S2
Molecular Weight686.94 g/mol
Exact Mass686.30
IUPAC Namebis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
SMILESCc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/2C18H22N2S.C2H2O4/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;3-1(4)2(5)6/h2*3-8,13,19H,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJFARVUFQYUDZNV-UHFFFAOYSA-N
XLogP6.88
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
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-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
CID 167628758
17-[5-methyl-2-(2-piperazin-1-ylphenyl)sulfanylphenyl]heptadecanoic acid
CID 139427918
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
CID 126620896
[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
CID 130453931
1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid?
The IUPAC name of bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid (CID 172741870) is bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid.
What is the SMILES notation for bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid?
The canonical SMILES for bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid is Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid?
The InChIKey is JFARVUFQYUDZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H22N2S.C2H2O4/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;3-1(4)2(5)6/h2*3-8,13,19H,9-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid?
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid has a molecular weight of 686.94 g/mol, XLogP of 6.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid is sourced from PubChem (CID 172741870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).