5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione

C29H31N5S — CID 133181792

IUPAC5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
SMILESCCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)c1C
InChIInChI=1S/C29H31N5S/c1-5-22-12-10-11-19(2)27(22)34-20(3)17-24(21(34)4)28-26(25-14-7-9-16-31-25)32-29(35)33(28)18-23-13-6-8-15-30-23/h6-17,26,28H,5,18H2,1-4H3,(H,32,35)
InChIKeyIFGOXECTLRIJNE-UHFFFAOYSA-N
MW481.67 g/mol
LogP5.93
Rot. Bonds6

About 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione

5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (PubChem CID 133181792) has the molecular formula C29H31N5S and a molecular weight of 481.67 g/mol. Its IUPAC name is 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
PubChem CID133181792
Molecular FormulaC29H31N5S
Molecular Weight481.67 g/mol
Exact Mass481.23
IUPAC Name5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
SMILESCCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)c1C
InChIInChI=1S/C29H31N5S/c1-5-22-12-10-11-19(2)27(22)34-20(3)17-24(21(34)4)28-26(25-14-7-9-16-31-25)32-29(35)33(28)18-23-13-6-8-15-30-23/h6-17,26,28H,5,18H2,1-4H3,(H,32,35)
InChIKeyIFGOXECTLRIJNE-UHFFFAOYSA-N
XLogP5.93
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-ethyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133221603
5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181781
2-[(4S,5R)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
CID 100660276
5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-propyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221935
(4S,5S)-1-cyclopentyl-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100525653
5-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181723
5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione
CID 133181612
3-[5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 133208528
1-(4-chlorophenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133182579
(4R,5R)-1-(4-bromo-3-methylphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100507641
1-(4-ethoxyphenyl)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133156200
3-[(4S,5S)-5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100711263

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
The IUPAC name of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione (CID 133181792) is 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione.
What is the SMILES notation for 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
The canonical SMILES for 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is CCc1cccc(C)c1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccccn2)c1C.
What is the InChIKey of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
The InChIKey is IFGOXECTLRIJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5S/c1-5-22-12-10-11-19(2)27(22)34-20(3)17-24(21(34)4)28-26(25-14-7-9-16-31-25)32-29(35)33(28)18-23-13-6-8-15-30-23/h6-17,26,28H,5,18H2,1-4H3,(H,32,35).
What are the key properties of 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione?
5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione has a molecular weight of 481.67 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione is sourced from PubChem (CID 133181792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).