5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H28N4S — CID 133157847

IUPAC5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C28H28N4S/c1-19-12-14-23(15-13-19)32-27(26(30-28(32)33)25-11-7-8-16-29-25)24-17-20(2)31(21(24)3)18-22-9-5-4-6-10-22/h4-17,26-27H,18H2,1-3H3,(H,30,33)
InChIKeyJKQGTZLYGUAWCG-UHFFFAOYSA-N
MW452.63 g/mol
LogP6.03
Rot. Bonds5

About 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157847) has the molecular formula C28H28N4S and a molecular weight of 452.63 g/mol. Its IUPAC name is 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133157847
Molecular FormulaC28H28N4S
Molecular Weight452.63 g/mol
Exact Mass452.20
IUPAC Name5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C28H28N4S/c1-19-12-14-23(15-13-19)32-27(26(30-28(32)33)25-11-7-8-16-29-25)24-17-20(2)31(21(24)3)18-22-9-5-4-6-10-22/h4-17,26-27H,18H2,1-3H3,(H,30,33)
InChIKeyJKQGTZLYGUAWCG-UHFFFAOYSA-N
XLogP6.03
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 56.03
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

(4R,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598597
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182181
5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157979
N-[4-[(4S,5S)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
CID 100568082
(4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100518101
(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100597218
(4R,5S)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100597228
5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243961
(4R,5S)-1-(4-cyclopentyloxyphenyl)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100604309
5-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157855
5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133157861
N-[4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
CID 100535185

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133157847) is 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is JKQGTZLYGUAWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4S/c1-19-12-14-23(15-13-19)32-27(26(30-28(32)33)25-11-7-8-16-29-25)24-17-20(2)31(21(24)3)18-22-9-5-4-6-10-22/h4-17,26-27H,18H2,1-3H3,(H,30,33).
What are the key properties of 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 452.63 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).