1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea

C25H23FN4OS — CID 3171425

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3171425) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 3171425
• Molecular Formula: C25H23FN4OS
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.16
• IUPAC Name: 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
• SMILES: Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccc(F)cc3)cc2c1
• InChI: InChI=1S/C25H23FN4OS/c1-16-10-17(2)23-19(11-16)12-20(24(31)29-23)15-30(14-18-4-3-9-27-13-18)25(32)28-22-7-5-21(26)6-8-22/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: HQJNYOXGWNFVCH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	5.08
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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3171425) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccc(F)cc3)cc2c1.

What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is HQJNYOXGWNFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c1-16-10-17(2)23-19(11-16)12-20(24(31)29-23)15-30(14-18-4-3-9-27-13-18)25(32)28-22-7-5-21(26)6-8-22/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea?

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 446.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3171425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).