1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C24H31N3O2S — CID 100657273

About 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100657273) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• PubChem CID: 100657273
• Molecular Formula: C24H31N3O2S
• Molecular Weight: 425.60 g/mol
• Exact Mass: 425.21
• IUPAC Name: 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• SMILES: COc1ccc([C@@H](CC(C)C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1
• InChI: InChI=1S/C24H31N3O2S/c1-16(2)14-21(18-8-11-20(29-4)12-9-18)26-24(30)25-19-10-7-17(3)22(15-19)27-13-5-6-23(27)28/h7-12,15-16,21H,5-6,13-14H2,1-4H3,(H2,25,26,30)/t21-/m1/s1
• InChIKey: ORMAWDJQSZXCFG-OAQYLSRUSA-N
• XLogP: 5.20
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The IUPAC name of 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100657273) is 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

What is the SMILES notation for 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The canonical SMILES for 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is COc1ccc([C@@H](CC(C)C)NC(=S)Nc2ccc(C)c(N3CCCC3=O)c2)cc1.

What is the InChIKey of 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The InChIKey is ORMAWDJQSZXCFG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-16(2)14-21(18-8-11-20(29-4)12-9-18)26-24(30)25-19-10-7-17(3)22(15-19)27-13-5-6-23(27)28/h7-12,15-16,21H,5-6,13-14H2,1-4H3,(H2,25,26,30)/t21-/m1/s1.

What are the key properties of 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 425.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100657273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).