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

C33H35BrClN5S — CID 133157536

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

5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157536) has the molecular formula C33H35BrClN5S and a molecular weight of 649.10 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157536
• Molecular Formula: C33H35BrClN5S
• Molecular Weight: 649.10 g/mol
• Exact Mass: 647.15
• IUPAC Name: 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C33H35BrClN5S/c1-20-15-21(2)19-38(18-20)30-13-12-26(17-28(30)35)40-32(31(37-33(40)41)29-7-5-6-14-36-29)27-16-22(3)39(23(27)4)25-10-8-24(34)9-11-25/h5-14,16-17,20-21,31-32H,15,18-19H2,1-4H3,(H,37,41)
• InChIKey: IUKPIKVTZYFSDC-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.10
LogP ≤ 5	8.56
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-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157536) is 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(N3CC(C)CC(C)C3)c(Cl)c2)c(C)n1-c1ccc(Br)cc1.

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

The InChIKey is IUKPIKVTZYFSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BrClN5S/c1-20-15-21(2)19-38(18-20)30-13-12-26(17-28(30)35)40-32(31(37-33(40)41)29-7-5-6-14-36-29)27-16-22(3)39(23(27)4)25-10-8-24(34)9-11-25/h5-14,16-17,20-21,31-32H,15,18-19H2,1-4H3,(H,37,41).

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

5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 649.10 g/mol, XLogP of 8.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).