1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

C26H25N5OS — CID 133181311

IUPAC1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESCOc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)cc1
InChIInChI=1S/C26H25N5OS/c1-32-21-12-10-19(11-13-21)17-31-25(24(29-26(31)33)22-8-3-5-15-28-22)23-9-6-16-30(23)18-20-7-2-4-14-27-20/h2-16,24-25H,17-18H2,1H3,(H,29,33)
InChIKeyWHTIMQQSZAPTQT-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.51
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione

1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (PubChem CID 133181311) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
PubChem CID133181311
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
SMILESCOc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)cc1
InChIInChI=1S/C26H25N5OS/c1-32-21-12-10-19(11-13-21)17-31-25(24(29-26(31)33)22-8-3-5-15-28-22)23-9-6-16-30(23)18-20-7-2-4-14-27-20/h2-16,24-25H,17-18H2,1H3,(H,29,33)
InChIKeyWHTIMQQSZAPTQT-UHFFFAOYSA-N
XLogP4.51
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181291
1-[(4-methoxyphenyl)methyl]-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181341
1-(2,5-dimethoxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133223896
1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133181185
1-(4-ethoxyphenyl)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione
CID 133156227
1-[(4-methoxyphenyl)methyl]-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133181223
5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181258
5-[5-(4-fluorophenyl)furan-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181315
5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181733
5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181280
5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181313
N-(4-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100685048

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione (CID 133181311) is 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
The InChIKey is WHTIMQQSZAPTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-32-21-12-10-19(11-13-21)17-31-25(24(29-26(31)33)22-8-3-5-15-28-22)23-9-6-16-30(23)18-20-7-2-4-14-27-20/h2-16,24-25H,17-18H2,1H3,(H,29,33).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione?
1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione has a molecular weight of 455.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]imidazolidine-2-thione is sourced from PubChem (CID 133181311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).