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

C26H24FN3O3S — CID 3173921

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

3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 3173921) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
• PubChem CID: 3173921
• Molecular Formula: C26H24FN3O3S
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
• SMILES: COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H24FN3O3S/c1-32-22-9-3-17(4-10-22)15-30(26(34)28-21-7-5-20(27)6-8-21)16-19-13-18-14-23(33-2)11-12-24(18)29-25(19)31/h3-14H,15-16H2,1-2H3,(H,28,34)(H,29,31)
• InChIKey: BWBZQWJDWUIRCH-UHFFFAOYSA-N
• XLogP: 5.08
• 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	477.56
LogP ≤ 5	5.08
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 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?

The IUPAC name of 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (CID 3173921) is 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

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

The canonical SMILES for 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=S)Nc2ccc(F)cc2)cc1.

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

The InChIKey is BWBZQWJDWUIRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-32-22-9-3-17(4-10-22)15-30(26(34)28-21-7-5-20(27)6-8-21)16-19-13-18-14-23(33-2)11-12-24(18)29-25(19)31/h3-14H,15-16H2,1-2H3,(H,28,34)(H,29,31).

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

3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 477.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3173921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).