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

C12H22N2OS — CID 83145896

IUPAC1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
SMILESCC1CN(C(=O)CC2CCSCC2)CCN1
InChIInChI=1S/C12H22N2OS/c1-10-9-14(5-4-13-10)12(15)8-11-2-6-16-7-3-11/h10-11,13H,2-9H2,1H3
InChIKeyZJQSILDCIURTMM-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.34
Rot. Bonds2

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

1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone (PubChem CID 83145896) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
PubChem CID83145896
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
SMILESCC1CN(C(=O)CC2CCSCC2)CCN1
InChIInChI=1S/C12H22N2OS/c1-10-9-14(5-4-13-10)12(15)8-11-2-6-16-7-3-11/h10-11,13H,2-9H2,1H3
InChIKeyZJQSILDCIURTMM-UHFFFAOYSA-N
XLogP1.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethoxycyclobutyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 103162209
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone
CID 119580838
2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
1-(3-methylpiperazin-1-yl)-2-(3,3,5-trimethylcyclohexyl)ethanone;hydrochloride
CID 119580837
1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
CID 104976240
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone
CID 114801753
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(thian-4-yl)ethanone
CID 83135935
4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110850174
3-amino-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one;hydrochloride
CID 130616004

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone (CID 83145896) is 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone is CC1CN(C(=O)CC2CCSCC2)CCN1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
The InChIKey is ZJQSILDCIURTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-10-9-14(5-4-13-10)12(15)8-11-2-6-16-7-3-11/h10-11,13H,2-9H2,1H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone?
1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone has a molecular weight of 242.39 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83145896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).