5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione

C25H31N3O4S — CID 42933840

IUPAC5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione
SMILESCCCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H31N3O4S/c1-2-14-27(22-13-15-33(31,32)18-22)19-28-23(29)25(26-24(28)30,16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3,(H,26,30)
InChIKeyYOWASORZFWMCOX-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.62
Rot. Bonds9

About 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione

5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione (PubChem CID 42933840) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione
PubChem CID42933840
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione
SMILESCCCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H31N3O4S/c1-2-14-27(22-13-15-33(31,32)18-22)19-28-23(29)25(26-24(28)30,16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3,(H,26,30)
InChIKeyYOWASORZFWMCOX-UHFFFAOYSA-N
XLogP2.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281374
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
CID 95618032
(5R)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9242313
(5S)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(3-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 9242321
(5S,6S)-3-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 98432635
2-[(4R)-4-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41167520
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
N-(1,1-dioxothiolan-3-yl)-5-oxo-1-(2-phenylethyl)-N-propylpyrrolidine-3-carboxamide
CID 78771473
8-tert-butyl-3-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18142259
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812

Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione (CID 42933840) is 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione is CCCN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione?
The InChIKey is YOWASORZFWMCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-2-14-27(22-13-15-33(31,32)18-22)19-28-23(29)25(26-24(28)30,16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3,(H,26,30).
What are the key properties of 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione?
5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione has a molecular weight of 469.61 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-3-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 42933840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).