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

C31H33ClN6S — CID 133224624

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

1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224624) has the molecular formula C31H33ClN6S and a molecular weight of 557.17 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224624
• Molecular Formula: C31H33ClN6S
• Molecular Weight: 557.17 g/mol
• Exact Mass: 556.22
• IUPAC Name: 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1-c1cccnc1
• InChI: InChI=1S/C31H33ClN6S/c1-20-11-15-36(16-12-20)28-10-9-23(18-26(28)32)38-30(29(35-31(38)39)27-8-4-5-14-34-27)25-17-21(2)37(22(25)3)24-7-6-13-33-19-24/h4-10,13-14,17-20,29-30H,11-12,15-16H2,1-3H3,(H,35,39)
• InChIKey: RHTAQZRARVRDMH-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.17
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224624) is 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1-c1cccnc1.

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

The InChIKey is RHTAQZRARVRDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6S/c1-20-11-15-36(16-12-20)28-10-9-23(18-26(28)32)38-30(29(35-31(38)39)27-8-4-5-14-34-27)25-17-21(2)37(22(25)3)24-7-6-13-33-19-24/h4-10,13-14,17-20,29-30H,11-12,15-16H2,1-3H3,(H,35,39).

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

1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 557.17 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).