(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C25H18Br2FN3OS — CID 100509279

IUPAC(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3F)o2)ccc1Br
InChIInChI=1S/C25H18Br2FN3OS/c1-14-12-16(6-8-18(14)27)31-24(23(30-25(31)33)20-4-2-3-11-29-20)22-10-9-21(32-22)17-7-5-15(26)13-19(17)28/h2-13,23-24H,1H3,(H,30,33)/t23-,24-/m1/s1
InChIKeyBIKRGTIKCOYDED-DNQXCXABSA-N
MW587.31 g/mol
LogP7.49
Rot. Bonds4

About (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100509279) has the molecular formula C25H18Br2FN3OS and a molecular weight of 587.31 g/mol. Its IUPAC name is (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100509279
Molecular FormulaC25H18Br2FN3OS
Molecular Weight587.31 g/mol
Exact Mass584.95
IUPAC Name(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3F)o2)ccc1Br
InChIInChI=1S/C25H18Br2FN3OS/c1-14-12-16(6-8-18(14)27)31-24(23(30-25(31)33)20-4-2-3-11-29-20)22-10-9-21(32-22)17-7-5-15(26)13-19(17)28/h2-13,23-24H,1H3,(H,30,33)/t23-,24-/m1/s1
InChIKeyBIKRGTIKCOYDED-DNQXCXABSA-N
XLogP7.49
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.31
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509334
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(2,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100509108
N-[4-[(4R,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100558649
N-[4-[(4S,5R)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100620552
(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100502770
(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100502790
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[5-(3-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100509218
2-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100508980
5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-1-(4-bromophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182799
1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224392
5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(2-hydroxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181999
(4S,5R)-1-(4-bromo-3-methylphenyl)-5-(5-phenylsulfanylfuran-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100508675

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100509279) is (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(Br)cc3F)o2)ccc1Br.
What is the InChIKey of (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is BIKRGTIKCOYDED-DNQXCXABSA-N. The full InChI is InChI=1S/C25H18Br2FN3OS/c1-14-12-16(6-8-18(14)27)31-24(23(30-25(31)33)20-4-2-3-11-29-20)22-10-9-21(32-22)17-7-5-15(26)13-19(17)28/h2-13,23-24H,1H3,(H,30,33)/t23-,24-/m1/s1.
What are the key properties of (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 587.31 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100509279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).