5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione

C21H21FN4OS — CID 133222432

IUPAC5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4OS/c1-27-14-13-26-20(19(24-21(26)28)17-5-2-3-11-23-17)18-6-4-12-25(18)16-9-7-15(22)8-10-16/h2-12,19-20H,13-14H2,1H3,(H,24,28)
InChIKeyWMSHYHNXLVTMJD-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.63
Rot. Bonds6

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

5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222432) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222432
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4OS/c1-27-14-13-26-20(19(24-21(26)28)17-5-2-3-11-23-17)18-6-4-12-25(18)16-9-7-15(22)8-10-16/h2-12,19-20H,13-14H2,1H3,(H,24,28)
InChIKeyWMSHYHNXLVTMJD-UHFFFAOYSA-N
XLogP3.63
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222432) is 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is COCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc(F)cc1.
What is the InChIKey of 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is WMSHYHNXLVTMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-27-14-13-26-20(19(24-21(26)28)17-5-2-3-11-23-17)18-6-4-12-25(18)16-9-7-15(22)8-10-16/h2-12,19-20H,13-14H2,1H3,(H,24,28).
What are the key properties of 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 396.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).