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

C32H33BrClN5S — CID 133241749

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

5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133241749) has the molecular formula C32H33BrClN5S and a molecular weight of 635.08 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133241749
• Molecular Formula: C32H33BrClN5S
• Molecular Weight: 635.08 g/mol
• Exact Mass: 633.13
• IUPAC Name: 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C32H33BrClN5S/c1-20-12-15-37(16-13-20)29-11-10-25(19-27(29)34)39-31(30(36-32(39)40)28-9-4-5-14-35-28)26-17-21(2)38(22(26)3)24-8-6-7-23(33)18-24/h4-11,14,17-20,30-31H,12-13,15-16H2,1-3H3,(H,36,40)
• InChIKey: UQJKHYYWPLQZQU-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.08
LogP ≤ 5	8.32
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133241749) is 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1-c1cccc(Br)c1.

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

The InChIKey is UQJKHYYWPLQZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrClN5S/c1-20-12-15-37(16-13-20)29-11-10-25(19-27(29)34)39-31(30(36-32(39)40)28-9-4-5-14-35-28)26-17-21(2)38(22(26)3)24-8-6-7-23(33)18-24/h4-11,14,17-20,30-31H,12-13,15-16H2,1-3H3,(H,36,40).

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

5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 635.08 g/mol, XLogP of 8.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133241749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).