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

C27H26FN3OS — CID 3176963

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

3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3176963) has the molecular formula C27H26FN3OS and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3176963
• Molecular Formula: C27H26FN3OS
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.18
• IUPAC Name: 3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C27H26FN3OS/c1-3-20-6-4-5-7-24(20)30-27(33)31(16-19-9-11-23(28)12-10-19)17-22-15-21-14-18(2)8-13-25(21)29-26(22)32/h4-15H,3,16-17H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: WMLPMFPFQALTBA-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3176963) is 3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

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

The canonical SMILES for 3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCc1ccccc1NC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O.

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

The InChIKey is WMLPMFPFQALTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3OS/c1-3-20-6-4-5-7-24(20)30-27(33)31(16-19-9-11-23(28)12-10-19)17-22-15-21-14-18(2)8-13-25(21)29-26(22)32/h4-15H,3,16-17H2,1-2H3,(H,29,32)(H,30,33).

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

3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 459.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylphenyl)-1-[(4-fluorophenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3176963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).