1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C25H31N5S — CID 133156487

About 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156487) has the molecular formula C25H31N5S and a molecular weight of 433.63 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156487
• Molecular Formula: C25H31N5S
• Molecular Weight: 433.63 g/mol
• Exact Mass: 433.23
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C(C)C
• InChI: InChI=1S/C25H31N5S/c1-16(2)29-17(3)15-21(18(29)4)24-23(22-9-7-8-14-26-22)27-25(31)30(24)20-12-10-19(11-13-20)28(5)6/h7-16,23-24H,1-6H3,(H,27,31)
• InChIKey: WQBWKDLKFJONJH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156487) is 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N(C)C)cc2)c(C)n1C(C)C.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is WQBWKDLKFJONJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5S/c1-16(2)29-17(3)15-21(18(29)4)24-23(22-9-7-8-14-26-22)27-25(31)30(24)20-12-10-19(11-13-20)28(5)6/h7-16,23-24H,1-6H3,(H,27,31).

What are the key properties of 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 433.63 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).