1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione

C22H19N5OS — CID 133223700

IUPAC1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2cccn2-c2cccnc2)N1Cc1ccco1
InChIInChI=1S/C22H19N5OS/c29-22-25-20(18-8-1-2-11-24-18)21(27(22)15-17-7-5-13-28-17)19-9-4-12-26(19)16-6-3-10-23-14-16/h1-14,20-21H,15H2,(H,25,29)
InChIKeyXOCTVIBZIGYVEB-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.03
Rot. Bonds5

About 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione

1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione (PubChem CID 133223700) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
PubChem CID133223700
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
SMILESS=C1NC(c2ccccn2)C(c2cccn2-c2cccnc2)N1Cc1ccco1
InChIInChI=1S/C22H19N5OS/c29-22-25-20(18-8-1-2-11-24-18)21(27(22)15-17-7-5-13-28-17)19-9-4-12-26(19)16-6-3-10-23-14-16/h1-14,20-21H,15H2,(H,25,29)
InChIKeyXOCTVIBZIGYVEB-UHFFFAOYSA-N
XLogP4.03
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.03
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-(furan-2-ylmethyl)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133223712
1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133180963
(4S,5S)-1-cyclopentyl-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
CID 100522604
5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222387
1-(4-hydroxyphenyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133156281
5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221377
N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100687289
methyl 3-[2-[5-pyridin-2-yl-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133181519
N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100726942
5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-1-(pyridin-2-ylmethyl)imidazolidine-2-thione
CID 133181733
(4R,5S)-1-(3-anilinopropyl)-5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100529801
1-(2-methylpropyl)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)imidazolidine-2-thione
CID 133222037

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
The IUPAC name of 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione (CID 133223700) is 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2-c2cccnc2)N1Cc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
The InChIKey is XOCTVIBZIGYVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c29-22-25-20(18-8-1-2-11-24-18)21(27(22)15-17-7-5-13-28-17)19-9-4-12-26(19)16-6-3-10-23-14-16/h1-14,20-21H,15H2,(H,25,29).
What are the key properties of 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione?
1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione has a molecular weight of 401.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)imidazolidine-2-thione is sourced from PubChem (CID 133223700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).