6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione

C15H16N2O2S — CID 106432963

IUPAC6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)CNC(=O)C1c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-2-9-20-10-8-17-13(18)11-16-15(19)14(17)12-6-4-3-5-7-12/h1,3-7,14H,8-11H2,(H,16,19)
InChIKeyFCSGEFMZIWTTJO-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.05
Rot. Bonds5

About 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione

6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (PubChem CID 106432963) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
PubChem CID106432963
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione
SMILESC#CCSCCN1C(=O)CNC(=O)C1c1ccccc1
InChIInChI=1S/C15H16N2O2S/c1-2-9-20-10-8-17-13(18)11-16-15(19)14(17)12-6-4-3-5-7-12/h1,3-7,14H,8-11H2,(H,16,19)
InChIKeyFCSGEFMZIWTTJO-UHFFFAOYSA-N
XLogP1.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)-6-phenylpiperazine-2,5-dione
CID 80696629
1-(2-ethoxyethyl)-6-phenylpiperazine-2,5-dione
CID 64880475
6-phenyl-1-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 64880281
1-(2,2-dimethylbutyl)-6-phenylpiperazine-2,5-dione
CID 103465381
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-phenylpiperazine-2,5-dione
CID 64967995
1-hexan-3-yl-6-phenylpiperazine-2,5-dione
CID 64969117
1-but-3-ynyl-6-methylpiperazine-2,5-dione
CID 64972448
1-(5-methylhexan-2-yl)-6-phenylpiperazine-2,5-dione
CID 64971483
1-(4-methylphenyl)-6-phenylpiperazine-2,5-dione
CID 64959343
1-(2-prop-2-ynylsulfanylethyl)imidazolidin-2-one
CID 106433189
6-methyl-1-pent-4-ynylpiperazine-2,5-dione
CID 106222227
3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione
CID 106222095

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione (CID 106432963) is 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is C#CCSCCN1C(=O)CNC(=O)C1c1ccccc1.
What is the InChIKey of 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is FCSGEFMZIWTTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-9-20-10-8-17-13(18)11-16-15(19)14(17)12-6-4-3-5-7-12/h1,3-7,14H,8-11H2,(H,16,19).
What are the key properties of 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione?
6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 288.37 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1-(2-prop-2-ynylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 106432963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).