2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C20H24N2OS — CID 883051

IUPAC2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccccc1CSCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24N2OS/c1-17-7-5-6-8-18(17)15-24-16-20(23)22-13-11-21(12-14-22)19-9-3-2-4-10-19/h2-10H,11-16H2,1H3
InChIKeyNHEHDFPGKKPRFX-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.58
Rot. Bonds5

About 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 883051) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID883051
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccccc1CSCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H24N2OS/c1-17-7-5-6-8-18(17)15-24-16-20(23)22-13-11-21(12-14-22)19-9-3-2-4-10-19/h2-10H,11-16H2,1H3
InChIKeyNHEHDFPGKKPRFX-UHFFFAOYSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 883051) is 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccccc1CSCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is NHEHDFPGKKPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-17-7-5-6-8-18(17)15-24-16-20(23)22-13-11-21(12-14-22)19-9-3-2-4-10-19/h2-10H,11-16H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 340.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 883051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).