1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C24H31N3OS — CID 100747067

About 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100747067) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• PubChem CID: 100747067
• Molecular Formula: C24H31N3OS
• Molecular Weight: 409.60 g/mol
• Exact Mass: 409.22
• IUPAC Name: 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• SMILES: Cc1ccc([C@@H](NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)C(C)C)c(C)c1
• InChI: InChI=1S/C24H31N3OS/c1-15(2)23(20-10-8-16(3)13-17(20)4)26-24(29)25-19-9-11-21(18(5)14-19)27-12-6-7-22(27)28/h8-11,13-15,23H,6-7,12H2,1-5H3,(H2,25,26,29)/t23-/m0/s1
• InChIKey: YXKVHXQAVNFNAQ-QHCPKHFHSA-N
• XLogP: 5.42
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The IUPAC name of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100747067) is 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

What is the SMILES notation for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The canonical SMILES for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccc(N3CCCC3=O)c(C)c2)C(C)C)c(C)c1.

What is the InChIKey of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The InChIKey is YXKVHXQAVNFNAQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-15(2)23(20-10-8-16(3)13-17(20)4)26-24(29)25-19-9-11-21(18(5)14-19)27-12-6-7-22(27)28/h8-11,13-15,23H,6-7,12H2,1-5H3,(H2,25,26,29)/t23-/m0/s1.

What are the key properties of 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 409.60 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100747067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).