1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea

C24H23ClFN3O2S2 — CID 25237658

About 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea

1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (PubChem CID 25237658) has the molecular formula C24H23ClFN3O2S2 and a molecular weight of 504.05 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
• PubChem CID: 25237658
• Molecular Formula: C24H23ClFN3O2S2
• Molecular Weight: 504.05 g/mol
• Exact Mass: 503.09
• IUPAC Name: 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea
• SMILES: Cc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1
• InChI: InChI=1S/C24H23ClFN3O2S2/c1-15-3-6-18(25)14-22(15)28-24(32)27-20-8-10-21(11-9-20)33(30,31)29-16(2)4-5-17-13-19(26)7-12-23(17)29/h3,6-14,16H,4-5H2,1-2H3,(H2,27,28,32)
• InChIKey: NXYCXOSIBJZHIV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.05
LogP ≤ 5	6.13
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-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?

The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea (CID 25237658) is 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea.

What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?

The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is Cc1ccc(Cl)cc1NC(=S)Nc1ccc(S(=O)(=O)N2c3ccc(F)cc3CCC2C)cc1.

What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?

The InChIKey is NXYCXOSIBJZHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2S2/c1-15-3-6-18(25)14-22(15)28-24(32)27-20-8-10-21(11-9-20)33(30,31)29-16(2)4-5-17-13-19(26)7-12-23(17)29/h3,6-14,16H,4-5H2,1-2H3,(H2,27,28,32).

What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea?

1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea has a molecular weight of 504.05 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methylphenyl)-3-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]thiourea is sourced from PubChem (CID 25237658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).