5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione

C26H23N5O2S2 — CID 133184023

About 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione

5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133184023) has the molecular formula C26H23N5O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133184023
• Molecular Formula: C26H23N5O2S2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.13
• IUPAC Name: 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)[nH]1
• InChI: InChI=1S/C26H23N5O2S2/c1-16-15-22(17(2)28-16)25-24(23-5-3-4-14-27-23)29-26(34)30(25)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)31(32)33/h3-15,24-25,28H,1-2H3,(H,29,34)
• InChIKey: BEGNHHVQWSSHRS-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133184023) is 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)[nH]1.

What is the InChIKey of 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is BEGNHHVQWSSHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S2/c1-16-15-22(17(2)28-16)25-24(23-5-3-4-14-27-23)29-26(34)30(25)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)31(32)33/h3-15,24-25,28H,1-2H3,(H,29,34).

What are the key properties of 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione?

5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 501.64 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-nitrophenyl)sulfanylphenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133184023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).