1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea

C24H24FN3O2S2 — CID 25237642

About 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea

1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea (PubChem CID 25237642) has the molecular formula C24H24FN3O2S2 and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea
• PubChem CID: 25237642
• Molecular Formula: C24H24FN3O2S2
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.13
• IUPAC Name: 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea
• SMILES: Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CCC3C)cc2)cc1
• InChI: InChI=1S/C24H24FN3O2S2/c1-16-3-8-20(9-4-16)26-24(31)27-21-10-12-22(13-11-21)32(29,30)28-17(2)5-6-18-15-19(25)7-14-23(18)28/h3-4,7-15,17H,5-6H2,1-2H3,(H2,26,27,31)
• InChIKey: AKYFSKMDDKQHEA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.47
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-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea?

The IUPAC name of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea (CID 25237642) is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea.

What is the SMILES notation for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea?

The canonical SMILES for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CCC3C)cc2)cc1.

What is the InChIKey of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea?

The InChIKey is AKYFSKMDDKQHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2S2/c1-16-3-8-20(9-4-16)26-24(31)27-21-10-12-22(13-11-21)32(29,30)28-17(2)5-6-18-15-19(25)7-14-23(18)28/h3-4,7-15,17H,5-6H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea?

1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea has a molecular weight of 469.61 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 25237642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).