1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea

C28H36N4OS — CID 3192122

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea (PubChem CID 3192122) has the molecular formula C28H36N4OS and a molecular weight of 476.69 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
• PubChem CID: 3192122
• Molecular Formula: C28H36N4OS
• Molecular Weight: 476.69 g/mol
• Exact Mass: 476.26
• IUPAC Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
• SMILES: CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)CC2CCCN2CC)cc1
• InChI: InChI=1S/C28H36N4OS/c1-5-21-10-13-24(14-11-21)29-28(34)32(18-25-8-7-15-31(25)6-2)17-23-16-22-12-9-19(3)20(4)26(22)30-27(23)33/h9-14,16,25H,5-8,15,17-18H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: CCCVGCQWKWBAMQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.69
LogP ≤ 5	5.39
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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?

The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea (CID 3192122) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea.

What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?

The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea is CCc1ccc(NC(=S)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)CC2CCCN2CC)cc1.

What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?

The InChIKey is CCCVGCQWKWBAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4OS/c1-5-21-10-13-24(14-11-21)29-28(34)32(18-25-8-7-15-31(25)6-2)17-23-16-22-12-9-19(3)20(4)26(22)30-27(23)33/h9-14,16,25H,5-8,15,17-18H2,1-4H3,(H,29,34)(H,30,33).

What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea has a molecular weight of 476.69 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea is sourced from PubChem (CID 3192122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).