(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

C24H27ClN4OS — CID 100511984

About (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100511984) has the molecular formula C24H27ClN4OS and a molecular weight of 455.03 g/mol. Its IUPAC name is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100511984
• Molecular Formula: C24H27ClN4OS
• Molecular Weight: 455.03 g/mol
• Exact Mass: 454.16
• IUPAC Name: (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1Cl
• InChI: InChI=1S/C24H27ClN4OS/c1-14(2)28-15(3)12-18(16(28)4)23-22(20-8-6-7-11-26-20)27-24(31)29(23)17-9-10-21(30-5)19(25)13-17/h6-14,22-23H,1-5H3,(H,27,31)/t22-,23-/m1/s1
• InChIKey: GFMLCJHQVCTIJK-DHIUTWEWSA-N
• XLogP: 5.92
• TPSA: 42.32 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	455.03
LogP ≤ 5	5.92
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 (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100511984) is (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1Cl.

What is the InChIKey of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is GFMLCJHQVCTIJK-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H27ClN4OS/c1-14(2)28-15(3)12-18(16(28)4)23-22(20-8-6-7-11-26-20)27-24(31)29(23)17-9-10-21(30-5)19(25)13-17/h6-14,22-23H,1-5H3,(H,27,31)/t22-,23-/m1/s1.

What are the key properties of (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 455.03 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(3-chloro-4-methoxyphenyl)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100511984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).