5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C30H31ClN4OS — CID 133243956

About 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133243956) has the molecular formula C30H31ClN4OS and a molecular weight of 531.13 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133243956
• Molecular Formula: C30H31ClN4OS
• Molecular Weight: 531.13 g/mol
• Exact Mass: 530.19
• IUPAC Name: 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1c(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n(-c2cccc(Cl)c2)c1C
• InChI: InChI=1S/C30H31ClN4OS/c1-18(2)36-25-14-12-23(13-15-25)35-29(28(33-30(35)37)26-11-6-7-16-32-26)27-19(3)20(4)34(21(27)5)24-10-8-9-22(31)17-24/h6-18,28-29H,1-5H3,(H,33,37)
• InChIKey: VGVRHTKPTKBBFT-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.13
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133243956) is 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1c(C2C(c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n(-c2cccc(Cl)c2)c1C.

What is the InChIKey of 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is VGVRHTKPTKBBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4OS/c1-18(2)36-25-14-12-23(13-15-25)35-29(28(33-30(35)37)26-11-6-7-16-32-26)27-19(3)20(4)34(21(27)5)24-10-8-9-22(31)17-24/h6-18,28-29H,1-5H3,(H,33,37).

What are the key properties of 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 531.13 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133243956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).