2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

C14H19FN2OS — CID 6460973

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSCc2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2OS/c1-16-6-8-17(9-7-16)14(18)11-19-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyUVSNHNJCABJBFX-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.83
Rot. Bonds4

About 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 6460973) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID6460973
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSCc2ccc(F)cc2)CC1
InChIInChI=1S/C14H19FN2OS/c1-16-6-8-17(9-7-16)14(18)11-19-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyUVSNHNJCABJBFX-UHFFFAOYSA-N
XLogP1.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 6460973) is 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is UVSNHNJCABJBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-16-6-8-17(9-7-16)14(18)11-19-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 282.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 6460973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).