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

C21H21N5O3S — CID 133222467

IUPAC1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O3S/c1-29-14-13-25-20(19(23-21(25)30)17-5-2-3-11-22-17)18-6-4-12-24(18)15-7-9-16(10-8-15)26(27)28/h2-12,19-20H,13-14H2,1H3,(H,23,30)
InChIKeyIVICGKPXEDNDCX-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.40
Rot. Bonds7

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

1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222467) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222467
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O3S/c1-29-14-13-25-20(19(23-21(25)30)17-5-2-3-11-22-17)18-6-4-12-24(18)15-7-9-16(10-8-15)26(27)28/h2-12,19-20H,13-14H2,1H3,(H,23,30)
InChIKeyIVICGKPXEDNDCX-UHFFFAOYSA-N
XLogP3.40
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(4-fluorophenyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222432
1-(2-methoxyethyl)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222471
N-(2-methylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724661
N-(2-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724681
N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100706436
N-(3-methylphenyl)-3-[(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100712063
2-methoxy-N-[4-[5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133243186
1-(3,5-dimethylphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158485
1-cyclopentyl-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133241967
(4R,5R)-1-(3-chloro-4-methoxyphenyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100514448
5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-phenoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133183448
(4R,5S)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100601453

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222467) is 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COCCN1C(=S)NC(c2ccccn2)C1c1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is IVICGKPXEDNDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-29-14-13-25-20(19(23-21(25)30)17-5-2-3-11-22-17)18-6-4-12-24(18)15-7-9-16(10-8-15)26(27)28/h2-12,19-20H,13-14H2,1H3,(H,23,30).
What are the key properties of 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 423.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-5-[1-(4-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).