1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea

C27H26FN3O2S — CID 1141215

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 1141215) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea
• PubChem CID: 1141215
• Molecular Formula: C27H26FN3O2S
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.17
• IUPAC Name: 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea
• SMILES: COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H26FN3O2S/c1-17-12-20-14-21(26(32)30-25(20)13-18(17)2)16-31(15-19-4-10-24(33-3)11-5-19)27(34)29-23-8-6-22(28)7-9-23/h4-14H,15-16H2,1-3H3,(H,29,34)(H,30,32)
• InChIKey: OVCDZBKGMFJGRJ-UHFFFAOYSA-N
• XLogP: 5.69
• 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	475.59
LogP ≤ 5	5.69
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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea?

The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea (CID 1141215) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea.

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

The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1.

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

The InChIKey is OVCDZBKGMFJGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-17-12-20-14-21(26(32)30-25(20)13-18(17)2)16-31(15-19-4-10-24(33-3)11-5-19)27(34)29-23-8-6-22(28)7-9-23/h4-14H,15-16H2,1-3H3,(H,29,34)(H,30,32).

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

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 475.59 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1141215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).