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

C26H24FN3O2S — CID 1134226

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

1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1134226) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 1134226
• Molecular Formula: C26H24FN3O2S
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
• InChI: InChI=1S/C26H24FN3O2S/c1-17-3-12-24-19(13-17)14-20(25(31)29-24)16-30(15-18-4-6-21(27)7-5-18)26(33)28-22-8-10-23(32-2)11-9-22/h3-14H,15-16H2,1-2H3,(H,28,33)(H,29,31)
• InChIKey: LEIZWHDQXZUYPE-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]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1134226) is 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

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

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc(NC(=S)N(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1.

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

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

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

1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]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]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1134226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).