1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C25H20ClFN4OS — CID 133224535

IUPAC1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2F)cc1Cl
InChIInChI=1S/C25H20ClFN4OS/c1-32-22-12-11-16(15-17(22)26)31-24(23(29-25(31)33)19-8-4-5-13-28-19)21-10-6-14-30(21)20-9-3-2-7-18(20)27/h2-15,23-24H,1H3,(H,29,33)
InChIKeyAQUHGASXKUDOFF-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.85
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224535) has the molecular formula C25H20ClFN4OS and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133224535
Molecular FormulaC25H20ClFN4OS
Molecular Weight478.98 g/mol
Exact Mass478.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2F)cc1Cl
InChIInChI=1S/C25H20ClFN4OS/c1-32-22-12-11-16(15-17(22)26)31-24(23(29-25(31)33)19-8-4-5-13-28-19)21-10-6-14-30(21)20-9-3-2-7-18(20)27/h2-15,23-24H,1H3,(H,29,33)
InChIKeyAQUHGASXKUDOFF-UHFFFAOYSA-N
XLogP5.85
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.85
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

(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100511416
(4S,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514125
1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133224416
(4S,5R)-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100510591
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514078
methyl 2-[2-[(4R,5S)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100515934
(4R,5S)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-hydroxyphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514295
N-[5-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 100651574
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514514
1-(3-chloro-4-methoxyphenyl)-5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133224466
4-[2-[(4S,5R)-3-(3-chloro-4-methoxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100514400
1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133224491

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224535) is 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccccc2F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is AQUHGASXKUDOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4OS/c1-32-22-12-11-16(15-17(22)26)31-24(23(29-25(31)33)19-8-4-5-13-28-19)21-10-6-14-30(21)20-9-3-2-7-18(20)27/h2-15,23-24H,1H3,(H,29,33).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 478.98 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).