1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea

C28H29N3O2S — CID 3173903

About 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea (PubChem CID 3173903) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
• PubChem CID: 3173903
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
• SMILES: COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H29N3O2S/c1-18-5-9-23(10-6-18)29-28(34)31(16-21-7-11-24(33-4)12-8-21)17-22-15-25-20(3)13-19(2)14-26(25)30-27(22)32/h5-15H,16-17H2,1-4H3,(H,29,34)(H,30,32)
• InChIKey: LPTNFPXSTKIKCV-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.86
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-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?

The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea (CID 3173903) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea.

What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?

The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea is COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)Nc2ccc(C)cc2)cc1.

What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?

The InChIKey is LPTNFPXSTKIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-18-5-9-23(10-6-18)29-28(34)31(16-21-7-11-24(33-4)12-8-21)17-22-15-25-20(3)13-19(2)14-26(25)30-27(22)32/h5-15H,16-17H2,1-4H3,(H,29,34)(H,30,32).

What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea?

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea has a molecular weight of 471.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 3173903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).