[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate

C20H24N2O3S — CID 130453931

IUPAC[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
SMILESCc1ccc(Sc2ccccc2N2CCN(COC(=O)O)CC2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-15-7-8-18(16(2)13-15)26-19-6-4-3-5-17(19)22-11-9-21(10-12-22)14-25-20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyAKKNBEFJVIJPOS-UHFFFAOYSA-N
MW372.49 g/mol
LogP4.23
Rot. Bonds5

About [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate

[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate (PubChem CID 130453931) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
PubChem CID130453931
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
SMILESCc1ccc(Sc2ccccc2N2CCN(COC(=O)O)CC2)c(C)c1
InChIInChI=1S/C20H24N2O3S/c1-15-7-8-18(16(2)13-15)26-19-6-4-3-5-17(19)22-11-9-21(10-12-22)14-25-20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyAKKNBEFJVIJPOS-UHFFFAOYSA-N
XLogP4.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
CID 130454033
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
1-[(4-chlorophenyl)methyl]-4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 171349248
methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate
CID 130453935
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
CID 118105441
3-(oxetane-3-carbonylamino)propyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 130453875
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 159928623
(2S)-2-amino-1-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 130453905
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
The IUPAC name of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate (CID 130453931) is [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate.
What is the SMILES notation for [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
The canonical SMILES for [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate is Cc1ccc(Sc2ccccc2N2CCN(COC(=O)O)CC2)c(C)c1.
What is the InChIKey of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
The InChIKey is AKKNBEFJVIJPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-15-7-8-18(16(2)13-15)26-19-6-4-3-5-17(19)22-11-9-21(10-12-22)14-25-20(23)24/h3-8,13H,9-12,14H2,1-2H3,(H,23,24).
What are the key properties of [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate?
[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate has a molecular weight of 372.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate is sourced from PubChem (CID 130453931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).