(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C25H19BrFN3OS — CID 100502770

IUPAC(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)ccc1F
InChIInChI=1S/C25H19BrFN3OS/c1-15-14-18(9-10-19(15)27)30-24(23(29-25(30)32)20-4-2-3-13-28-20)22-12-11-21(31-22)16-5-7-17(26)8-6-16/h2-14,23-24H,1H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyZYMOLTWLWJUUAE-ZEQRLZLVSA-N
MW508.42 g/mol
LogP6.73
Rot. Bonds4

About (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100502770) has the molecular formula C25H19BrFN3OS and a molecular weight of 508.42 g/mol. Its IUPAC name is (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100502770
Molecular FormulaC25H19BrFN3OS
Molecular Weight508.42 g/mol
Exact Mass507.04
IUPAC Name(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)ccc1F
InChIInChI=1S/C25H19BrFN3OS/c1-15-14-18(9-10-19(15)27)30-24(23(29-25(30)32)20-4-2-3-13-28-20)22-12-11-21(31-22)16-5-7-17(26)8-6-16/h2-14,23-24H,1H3,(H,29,32)/t23-,24-/m0/s1
InChIKeyZYMOLTWLWJUUAE-ZEQRLZLVSA-N
XLogP6.73
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.73
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,5S)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100502790
4-[5-[(4R,5R)-3-(4-fluoro-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoic acid
CID 100502940
1-(4-bromophenyl)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182786
5-[5-(4-bromophenyl)furan-2-yl]-1-(4-chlorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182614
N-[4-[(4R,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100643057
N-[4-[5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 133208064
(4S,5S)-5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-1-(4-bromo-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100509279
(4S,5R)-1-(4-fluoro-3-methylphenyl)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100504092
1-(4-bromo-3-methylphenyl)-5-[5-(4-ethoxyphenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224392
N-[4-[(4S,5S)-5-[5-(4-bromophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100619752
methyl 4-[5-[(4S,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100510166
methyl 4-[5-[(4R,5R)-3-(4-bromo-3-methylphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 100510176

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100502770) is (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Br)cc3)o2)ccc1F.
What is the InChIKey of (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is ZYMOLTWLWJUUAE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H19BrFN3OS/c1-15-14-18(9-10-19(15)27)30-24(23(29-25(30)32)20-4-2-3-13-28-20)22-12-11-21(31-22)16-5-7-17(26)8-6-16/h2-14,23-24H,1H3,(H,29,32)/t23-,24-/m0/s1.
What are the key properties of (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 508.42 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[5-(4-bromophenyl)furan-2-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100502770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).