5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C31H23BrFN3O2S — CID 133183810

IUPAC5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4Br)o3)cc2)cc1
InChIInChI=1S/C31H23BrFN3O2S/c1-19-5-10-22(11-6-19)37-23-12-8-21(9-13-23)36-30(29(35-31(36)39)26-4-2-3-17-34-26)28-16-15-27(38-28)24-14-7-20(33)18-25(24)32/h2-18,29-30H,1H3,(H,35,39)
InChIKeyQHKBKWKPROGQFH-UHFFFAOYSA-N
MW600.51 g/mol
LogP8.52
Rot. Bonds6

About 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183810) has the molecular formula C31H23BrFN3O2S and a molecular weight of 600.51 g/mol. Its IUPAC name is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133183810
Molecular FormulaC31H23BrFN3O2S
Molecular Weight600.51 g/mol
Exact Mass599.07
IUPAC Name5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4Br)o3)cc2)cc1
InChIInChI=1S/C31H23BrFN3O2S/c1-19-5-10-22(11-6-19)37-23-12-8-21(9-13-23)36-30(29(35-31(36)39)26-4-2-3-17-34-26)28-16-15-27(38-28)24-14-7-20(33)18-25(24)32/h2-18,29-30H,1H3,(H,35,39)
InChIKeyQHKBKWKPROGQFH-UHFFFAOYSA-N
XLogP8.52
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182799
(4S,5R)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509334
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-ethylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133158677
(4S,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100515293
N-[4-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100620730
5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183970
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(2-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182469
5-[5-(4-fluorophenyl)furan-2-yl]-1-[4-(2-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183628
5-[5-(4-ethoxyphenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183799
N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 133217235
N-[4-[5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 133242859
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221824

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183810) is 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3ccc(-c4ccc(F)cc4Br)o3)cc2)cc1.
What is the InChIKey of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is QHKBKWKPROGQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrFN3O2S/c1-19-5-10-22(11-6-19)37-23-12-8-21(9-13-23)36-30(29(35-31(36)39)26-4-2-3-17-34-26)28-16-15-27(38-28)24-14-7-20(33)18-25(24)32/h2-18,29-30H,1H3,(H,35,39).
What are the key properties of 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 600.51 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-[4-(4-methylphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).