1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C30H32ClN5OS — CID 133242112

About 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133242112) has the molecular formula C30H32ClN5OS and a molecular weight of 546.14 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133242112
• Molecular Formula: C30H32ClN5OS
• Molecular Weight: 546.14 g/mol
• Exact Mass: 545.20
• IUPAC Name: 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1C
• InChI: InChI=1S/C30H32ClN5OS/c1-20-18-24(21(2)36(20)26-19-22(31)13-14-27(26)37-3)29-28(25-12-7-8-15-33-25)34-30(38)35(29)17-9-16-32-23-10-5-4-6-11-23/h4-8,10-15,18-19,28-29,32H,9,16-17H2,1-3H3,(H,34,38)
• InChIKey: YRJPXTOLPCPSBA-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 54.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.14
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133242112) is 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCCNc2ccccc2)c1C.

What is the InChIKey of 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is YRJPXTOLPCPSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5OS/c1-20-18-24(21(2)36(20)26-19-22(31)13-14-27(26)37-3)29-28(25-12-7-8-15-33-25)34-30(38)35(29)17-9-16-32-23-10-5-4-6-11-23/h4-8,10-15,18-19,28-29,32H,9,16-17H2,1-3H3,(H,34,38).

What are the key properties of 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 546.14 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-anilinopropyl)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133242112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).