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

C24H24FN3O3S2 — CID 17262758

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

1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 17262758) has the molecular formula C24H24FN3O3S2 and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea
• PubChem CID: 17262758
• Molecular Formula: C24H24FN3O3S2
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.12
• IUPAC Name: 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3c4ccc(F)cc4CCC3C)cc2)cc1
• InChI: InChI=1S/C24H24FN3O3S2/c1-16-3-4-17-15-18(25)5-14-23(17)28(16)33(29,30)22-12-8-20(9-13-22)27-24(32)26-19-6-10-21(31-2)11-7-19/h5-16H,3-4H2,1-2H3,(H2,26,27,32)
• InChIKey: VLLRQAWMMUYRLV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.17
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 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea (CID 17262758) is 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea.

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

The canonical SMILES for 1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(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-methoxyphenyl)thiourea?

The InChIKey is VLLRQAWMMUYRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S2/c1-16-3-4-17-15-18(25)5-14-23(17)28(16)33(29,30)22-12-8-20(9-13-22)27-24(32)26-19-6-10-21(31-2)11-7-19/h5-16H,3-4H2,1-2H3,(H2,26,27,32).

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

1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 485.61 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-methoxyphenyl)thiourea is sourced from PubChem (CID 17262758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).