3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione

C14H24N2O2S — CID 106432836

IUPAC3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione
SMILESC=CCSCCN1C(=O)C(C)(CC)NC(=O)C1CC
InChIInChI=1S/C14H24N2O2S/c1-5-9-19-10-8-16-11(6-2)12(17)15-14(4,7-3)13(16)18/h5,11H,1,6-10H2,2-4H3,(H,15,17)
InChIKeyBBAFCPGHAXDCSQ-UHFFFAOYSA-N
MW284.42 g/mol
LogP1.81
Rot. Bonds7

About 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione

3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione (PubChem CID 106432836) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione
PubChem CID106432836
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione
SMILESC=CCSCCN1C(=O)C(C)(CC)NC(=O)C1CC
InChIInChI=1S/C14H24N2O2S/c1-5-9-19-10-8-16-11(6-2)12(17)15-14(4,7-3)13(16)18/h5,11H,1,6-10H2,2-4H3,(H,15,17)
InChIKeyBBAFCPGHAXDCSQ-UHFFFAOYSA-N
XLogP1.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-3-methyl-1-(2-methylsulfanylethyl)-6-propylpiperazine-2,5-dione
CID 113474647
3,6-diethyl-3-methyl-1-(2-methylpropyl)piperazine-2,5-dione
CID 64886046
3-ethyl-3-methyl-6-(2-methylpropyl)-1-prop-2-enylpiperazine-2,5-dione
CID 64886055
3,6-diethyl-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione
CID 64887766
3,6-diethyl-1-(3-imidazol-1-ylpropyl)-3-methylpiperazine-2,5-dione
CID 64885090
1-(cyclobutylmethyl)-3,6-diethyl-3-methylpiperazine-2,5-dione
CID 64960376
1-benzyl-3,6-diethyl-3-methylpiperazine-2,5-dione
CID 64887381
3-ethyl-3-methyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 64885290
3,6-diethyl-3-methyl-1-[(3-methylcyclopentyl)methyl]piperazine-2,5-dione
CID 107415608
3-ethyl-1-(2-methoxyethyl)-3-methyl-6-propylpiperazine-2,5-dione
CID 64886432
1-[(4,5-dimethylthiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione
CID 65244834
1-[(5-bromothiophen-2-yl)methyl]-3,6-diethyl-3-methylpiperazine-2,5-dione
CID 64886811

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione (CID 106432836) is 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione is C=CCSCCN1C(=O)C(C)(CC)NC(=O)C1CC.
What is the InChIKey of 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is BBAFCPGHAXDCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-5-9-19-10-8-16-11(6-2)12(17)15-14(4,7-3)13(16)18/h5,11H,1,6-10H2,2-4H3,(H,15,17).
What are the key properties of 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione?
3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 284.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-3-methyl-1-(2-prop-2-enylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106432836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).