5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H24N4O4S — CID 133222163

IUPAC5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(C)C)o1
InChIInChI=1S/C23H24N4O4S/c1-14(2)13-26-22(21(25-23(26)32)17-6-4-5-11-24-17)19-10-9-18(31-19)16-8-7-15(27(28)29)12-20(16)30-3/h4-12,14,21-22H,13H2,1-3H3,(H,25,32)
InChIKeySGIXRISRAPUCNV-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.89
Rot. Bonds7

About 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222163) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222163
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(C)C)o1
InChIInChI=1S/C23H24N4O4S/c1-14(2)13-26-22(21(25-23(26)32)17-6-4-5-11-24-17)19-10-9-18(31-19)16-8-7-15(27(28)29)12-20(16)30-3/h4-12,14,21-22H,13H2,1-3H3,(H,25,32)
InChIKeySGIXRISRAPUCNV-UHFFFAOYSA-N
XLogP4.89
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.89
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'}

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Related Compounds

1-(3,5-dimethylphenyl)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133158514
N-(2-fluorophenyl)-3-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701084
N-(2-ethylphenyl)-3-[(4S,5S)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100678891
2-methoxy-N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 100571790
N-[2-chloro-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
CID 100552597
N-[2-methoxy-4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 100546242
N-[4-[(4R,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100558906
N-[4-[(4S,5R)-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]methanesulfonamide
CID 100644064
(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100521467
methyl 2-[5-[3-(2-methylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
CID 133222184
1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133157620
1-[(4-methoxyphenyl)methyl]-5-[5-(4-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133181352

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133222163) is 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cc([N+](=O)[O-])ccc1-c1ccc(C2C(c3ccccn3)NC(=S)N2CC(C)C)o1.
What is the InChIKey of 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is SGIXRISRAPUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14(2)13-26-22(21(25-23(26)32)17-6-4-5-11-24-17)19-10-9-18(31-19)16-8-7-15(27(28)29)12-20(16)30-3/h4-12,14,21-22H,13H2,1-3H3,(H,25,32).
What are the key properties of 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione?
5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 452.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-1-(2-methylpropyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).