5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione

C26H26N6S — CID 133181795

IUPAC5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
SMILESCc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3Cc3ccccn3)c2C)nc1
InChIInChI=1S/C26H26N6S/c1-17-10-11-23(29-15-17)32-18(2)14-21(19(32)3)25-24(22-9-5-7-13-28-22)30-26(33)31(25)16-20-8-4-6-12-27-20/h4-15,24-25H,16H2,1-3H3,(H,30,33)
InChIKeyQWCUUEUMHYXYMQ-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.76
Rot. Bonds5

About 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione

5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (PubChem CID 133181795) has the molecular formula C26H26N6S and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.

Molecular Properties

Compound Name5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
PubChem CID133181795
Molecular FormulaC26H26N6S
Molecular Weight454.60 g/mol
Exact Mass454.19
IUPAC Name5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
SMILESCc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3Cc3ccccn3)c2C)nc1
InChIInChI=1S/C26H26N6S/c1-17-10-11-23(29-15-17)32-18(2)14-21(19(32)3)25-24(22-9-5-7-13-28-22)30-26(33)31(25)16-20-8-4-6-12-27-20/h4-15,24-25H,16H2,1-3H3,(H,30,33)
InChIKeyQWCUUEUMHYXYMQ-UHFFFAOYSA-N
XLogP4.76
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181723
5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-1-ethyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221606
5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181781
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181725
2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660487
(4R,5S)-1-(3-anilinopropyl)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100531870
2-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 133208364
3-[5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 133208669
5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181775
5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181792
3-[(4S,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100691362
3-[(4R,5R)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 100676379

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
The IUPAC name of 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (CID 133181795) is 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.
What is the SMILES notation for 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
The canonical SMILES for 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is Cc1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3Cc3ccccn3)c2C)nc1.
What is the InChIKey of 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
The InChIKey is QWCUUEUMHYXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6S/c1-17-10-11-23(29-15-17)32-18(2)14-21(19(32)3)25-24(22-9-5-7-13-28-22)30-26(33)31(25)16-20-8-4-6-12-27-20/h4-15,24-25H,16H2,1-3H3,(H,30,33).
What are the key properties of 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione has a molecular weight of 454.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is sourced from PubChem (CID 133181795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).