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

C23H29N3OS — CID 100731644

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

1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100731644) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• PubChem CID: 100731644
• Molecular Formula: C23H29N3OS
• Molecular Weight: 395.57 g/mol
• Exact Mass: 395.20
• IUPAC Name: 1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
• SMILES: CC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C23H29N3OS/c1-5-20(18-9-8-15(2)16(3)13-18)25-23(28)24-19-10-11-21(17(4)14-19)26-12-6-7-22(26)27/h8-11,13-14,20H,5-7,12H2,1-4H3,(H2,24,25,28)/t20-/m0/s1
• InChIKey: XOMRPOGSJDHCSE-FQEVSTJZSA-N
• XLogP: 5.18
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.57
LogP ≤ 5	5.18
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-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?

The IUPAC name of 1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100731644) is 1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

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

The canonical SMILES for 1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)c(C)c1)c1ccc(C)c(C)c1.

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

The InChIKey is XOMRPOGSJDHCSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-5-20(18-9-8-15(2)16(3)13-18)25-23(28)24-19-10-11-21(17(4)14-19)26-12-6-7-22(26)27/h8-11,13-14,20H,5-7,12H2,1-4H3,(H2,24,25,28)/t20-/m0/s1.

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

1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 395.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100731644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).