1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

C26H24FN3O2S — CID 1137939

About 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (PubChem CID 1137939) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
• PubChem CID: 1137939
• Molecular Formula: C26H24FN3O2S
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
• SMILES: COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3)cc2c1
• InChI: InChI=1S/C26H24FN3O2S/c1-17-3-9-22(10-4-17)28-26(33)30(15-18-5-7-21(27)8-6-18)16-20-13-19-14-23(32-2)11-12-24(19)29-25(20)31/h3-14H,15-16H2,1-2H3,(H,28,33)(H,29,31)
• InChIKey: ITEXAKRUGRJKJX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.38
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-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (CID 1137939) is 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.

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

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)Nc3ccc(C)cc3)cc2c1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?

The InChIKey is ITEXAKRUGRJKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-17-3-9-22(10-4-17)28-26(33)30(15-18-5-7-21(27)8-6-18)16-20-13-19-14-23(32-2)11-12-24(19)29-25(20)31/h3-14H,15-16H2,1-2H3,(H,28,33)(H,29,31).

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

1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea has a molecular weight of 461.56 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 1137939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).