1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

C27H27N3O3S — CID 1375383

About 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (PubChem CID 1375383) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
• PubChem CID: 1375383
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
• SMILES: COc1cc2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C27H27N3O3S/c1-18-9-11-22(12-10-18)28-27(34)30(16-19-7-5-4-6-8-19)17-21-13-20-14-24(32-2)25(33-3)15-23(20)29-26(21)31/h4-15H,16-17H2,1-3H3,(H,28,34)(H,29,31)
• InChIKey: UHQQLCYJCATNNV-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The IUPAC name of 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (CID 1375383) is 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.

What is the SMILES notation for 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The canonical SMILES for 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is COc1cc2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC.

What is the InChIKey of 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The InChIKey is UHQQLCYJCATNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-18-9-11-22(12-10-18)28-27(34)30(16-19-7-5-4-6-8-19)17-21-13-20-14-24(32-2)25(33-3)15-23(20)29-26(21)31/h4-15H,16-17H2,1-3H3,(H,28,34)(H,29,31).

What are the key properties of 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea has a molecular weight of 473.60 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 1375383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).