1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C20H18BrF3N2O2S — CID 68676199

IUPAC1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCSc1ccc(N2C(=O)N(Cc3ccccc3Br)C(C)(C)C2=O)cc1C(F)(F)F
InChIInChI=1S/C20H18BrF3N2O2S/c1-19(2)17(27)26(13-8-9-16(29-3)14(10-13)20(22,23)24)18(28)25(19)11-12-6-4-5-7-15(12)21/h4-10H,11H2,1-3H3
InChIKeyQDTIXGUZDIVAIZ-UHFFFAOYSA-N
MW487.34 g/mol
LogP5.94
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 68676199) has the molecular formula C20H18BrF3N2O2S and a molecular weight of 487.34 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID68676199
Molecular FormulaC20H18BrF3N2O2S
Molecular Weight487.34 g/mol
Exact Mass486.02
IUPAC Name1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCSc1ccc(N2C(=O)N(Cc3ccccc3Br)C(C)(C)C2=O)cc1C(F)(F)F
InChIInChI=1S/C20H18BrF3N2O2S/c1-19(2)17(27)26(13-8-9-16(29-3)14(10-13)20(22,23)24)18(28)25(19)11-12-6-4-5-7-15(12)21/h4-10H,11H2,1-3H3
InChIKeyQDTIXGUZDIVAIZ-UHFFFAOYSA-N
XLogP5.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 68676199) is 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CSc1ccc(N2C(=O)N(Cc3ccccc3Br)C(C)(C)C2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is QDTIXGUZDIVAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O2S/c1-19(2)17(27)26(13-8-9-16(29-3)14(10-13)20(22,23)24)18(28)25(19)11-12-6-4-5-7-15(12)21/h4-10H,11H2,1-3H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 487.34 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5,5-dimethyl-3-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 68676199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).