1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine

C20H26N2S — CID 150041498

IUPAC1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine
SMILESCc1ccc(N2CCN(CCSc3ccccc3)CC2)cc1C
InChIInChI=1S/C20H26N2S/c1-17-8-9-19(16-18(17)2)22-12-10-21(11-13-22)14-15-23-20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3
InChIKeyDJJLMKLQNQJCMT-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.22
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine

1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine (PubChem CID 150041498) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine
PubChem CID150041498
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine
SMILESCc1ccc(N2CCN(CCSc3ccccc3)CC2)cc1C
InChIInChI=1S/C20H26N2S/c1-17-8-9-19(16-18(17)2)22-12-10-21(11-13-22)14-15-23-20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3
InChIKeyDJJLMKLQNQJCMT-UHFFFAOYSA-N
XLogP4.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 96780
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CID 674306
N,p-Bis(phenylthiomethyl)-N-methylaniline
CID 51952
1-(3-(4-Nitrophenylthio)propyl)-4-m-tolylpiperazine
CID 10384609
1-(2,3-Dimethylphenyl)-4-[(5-methylthiophen-3-yl)methyl]piperazine
CID 16019087
1-{1-[4-(Methylthio)benzyl]piperidin-3-yl}-4-phenylpiperazine
CID 23723504
1-Phenyl-4-[2-(phenylthio)ethyl]piperazine
CID 24761524
1-[2-[(3,4-Dimethylphenyl)thio]phenyl]piperazine Hyrochloride
CID 53237892
4-Desmethyl 3-Methyl Vortioxetine Hydrochloride
CID 53237898
1-[3-(4-Fluorophenyl)sulfanylpropyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 57398352
1-{[(2-Methylbenzyl)thio]acetyl}-4-phenylpiperazine
CID 883051

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine (CID 150041498) is 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine is Cc1ccc(N2CCN(CCSc3ccccc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine?
The InChIKey is DJJLMKLQNQJCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-17-8-9-19(16-18(17)2)22-12-10-21(11-13-22)14-15-23-20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine?
1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine has a molecular weight of 326.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(2-phenylsulfanylethyl)piperazine is sourced from PubChem (CID 150041498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).