1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone

C12H22N2OS — CID 110849812

IUPAC1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone
SMILESCN1CCN(C(=O)CC2CCCSC2)CC1
InChIInChI=1S/C12H22N2OS/c1-13-4-6-14(7-5-13)12(15)9-11-3-2-8-16-10-11/h11H,2-10H2,1H3
InChIKeyZKNLNNKDQGHZLY-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.29
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone

1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone (PubChem CID 110849812) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone
PubChem CID110849812
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone
SMILESCN1CCN(C(=O)CC2CCCSC2)CC1
InChIInChI=1S/C12H22N2OS/c1-13-4-6-14(7-5-13)12(15)9-11-3-2-8-16-10-11/h11H,2-10H2,1H3
InChIKeyZKNLNNKDQGHZLY-UHFFFAOYSA-N
XLogP1.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone (CID 110849812) is 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone is CN1CCN(C(=O)CC2CCCSC2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone?
The InChIKey is ZKNLNNKDQGHZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-13-4-6-14(7-5-13)12(15)9-11-3-2-8-16-10-11/h11H,2-10H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone?
1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone has a molecular weight of 242.39 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-(thian-3-yl)ethanone is sourced from PubChem (CID 110849812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).