3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione

C15H20N2O2S — CID 64961811

IUPAC3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione
SMILESCSc1cccc(N2CC(=O)NC(C(C)(C)C)C2=O)c1
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)13-14(19)17(9-12(18)16-13)10-6-5-7-11(8-10)20-4/h5-8,13H,9H2,1-4H3,(H,16,18)
InChIKeyCWZCIMKHSYCIMU-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.29
Rot. Bonds2

About 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione

3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione (PubChem CID 64961811) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione
PubChem CID64961811
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione
SMILESCSc1cccc(N2CC(=O)NC(C(C)(C)C)C2=O)c1
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)13-14(19)17(9-12(18)16-13)10-6-5-7-11(8-10)20-4/h5-8,13H,9H2,1-4H3,(H,16,18)
InChIKeyCWZCIMKHSYCIMU-UHFFFAOYSA-N
XLogP2.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 63788574
3-tert-butyl-1-(2,5-dimethylphenyl)piperazine-2,5-dione
CID 64955226
3-tert-butyl-1-(2-fluoro-5-methylphenyl)piperazine-2,5-dione
CID 64959864
3-tert-butyl-1-phenyl-1,4-diazepane-2,5-dione
CID 64958740
1-(2-bromo-4-fluorophenyl)-3-tert-butylpiperazine-2,5-dione
CID 64962966
9-(3-methylsulfanylphenyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64961778
5-chloro-3-(3-methylsulfanylphenyl)-1,3-thiazolidin-4-one
CID 54226492
3-tert-butyl-1-[1-(2-fluorophenyl)ethyl]piperazine-2,5-dione
CID 64965994
3-tert-butyl-1-[(3-fluorophenyl)methyl]piperazine-2,5-dione
CID 64880761
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
CID 64961812
3-tert-butyl-1-[(3-methylphenyl)methyl]piperazine-2,5-dione
CID 64880959

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione (CID 64961811) is 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione is CSc1cccc(N2CC(=O)NC(C(C)(C)C)C2=O)c1.
What is the InChIKey of 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione?
The InChIKey is CWZCIMKHSYCIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2,3)13-14(19)17(9-12(18)16-13)10-6-5-7-11(8-10)20-4/h5-8,13H,9H2,1-4H3,(H,16,18).
What are the key properties of 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione?
3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione has a molecular weight of 292.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-methylsulfanylphenyl)piperazine-2,5-dione is sourced from PubChem (CID 64961811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).