1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C31H24N4O4S — CID 133183631

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

1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183631) has the molecular formula C31H24N4O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183631
• Molecular Formula: C31H24N4O4S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.15
• IUPAC Name: 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
• InChI: InChI=1S/C31H24N4O4S/c1-20-8-2-5-12-26(20)38-22-15-13-21(14-16-22)34-30(29(33-31(34)40)24-10-6-7-19-32-24)28-18-17-27(39-28)23-9-3-4-11-25(23)35(36)37/h2-19,29-30H,1H3,(H,33,40)
• InChIKey: FKXGHFKMLZOPSJ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183631) is 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1ccccc1Oc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1.

What is the InChIKey of 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is FKXGHFKMLZOPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4S/c1-20-8-2-5-12-26(20)38-22-15-13-21(14-16-22)34-30(29(33-31(34)40)24-10-6-7-19-32-24)28-18-17-27(39-28)23-9-3-4-11-25(23)35(36)37/h2-19,29-30H,1H3,(H,33,40).

What are the key properties of 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 548.62 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methylphenoxy)phenyl]-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).