4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione

C18H18N2O2S — CID 21139704

IUPAC4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione
SMILESCSC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H18N2O2S/c1-13(23-2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3
InChIKeyGAWWBZVPKZFKOH-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.35
Rot. Bonds4

About 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione

4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 21139704) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID21139704
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione
SMILESCSC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C18H18N2O2S/c1-13(23-2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3
InChIKeyGAWWBZVPKZFKOH-UHFFFAOYSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenyl-4-propan-2-ylpyrazolidine-3,5-dione
CID 602962
4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 162801430
CID 24844231
CID 24844231
4-amino-1,2-diphenylpyrazolidine-3,5-dione
CID 162789664
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
CID 23456900
4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 98080857
4-methyl-1,2-diphenyldiazinane-3,6-dione
CID 117066425
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-2-phenylpropanenitrile
CID 134112213
4-(2-aminoethyl)-1,2-diphenylpyrazolidine-3,5-dione
CID 71334224
4-[(2-methylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 12704414
4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
CID 69247238
1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one
CID 3031315

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione (CID 21139704) is 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione is CSC(C)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is GAWWBZVPKZFKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13(23-2)16-17(21)19(14-9-5-3-6-10-14)20(18(16)22)15-11-7-4-8-12-15/h3-13,16H,1-2H3.
What are the key properties of 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione?
4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 326.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 21139704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).