2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine

C18H22N2S — CID 68794978

IUPAC2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine
SMILESCc1ccc(SC2CNCCN2c2ccccc2)c(C)c1
InChIInChI=1S/C18H22N2S/c1-14-8-9-17(15(2)12-14)21-18-13-19-10-11-20(18)16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13H2,1-2H3
InChIKeyYIXOBLRGYAUGOU-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.83
Rot. Bonds3

About 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine

2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine (PubChem CID 68794978) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine
PubChem CID68794978
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine
SMILESCc1ccc(SC2CNCCN2c2ccccc2)c(C)c1
InChIInChI=1S/C18H22N2S/c1-14-8-9-17(15(2)12-14)21-18-13-19-10-11-20(18)16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13H2,1-2H3
InChIKeyYIXOBLRGYAUGOU-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine (CID 68794978) is 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine is Cc1ccc(SC2CNCCN2c2ccccc2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine?
The InChIKey is YIXOBLRGYAUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-14-8-9-17(15(2)12-14)21-18-13-19-10-11-20(18)16-6-4-3-5-7-16/h3-9,12,18-19H,10-11,13H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine?
2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine has a molecular weight of 298.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-1-phenylpiperazine is sourced from PubChem (CID 68794978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).