1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea

C24H22FN3O2S — CID 1136688

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 1136688) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea
• PubChem CID: 1136688
• Molecular Formula: C24H22FN3O2S
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.14
• IUPAC Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccc(F)cc3)cc12
• InChI: InChI=1S/C24H22FN3O2S/c1-15-5-6-16(2)22-21(15)12-17(23(29)27-22)13-28(14-20-4-3-11-30-20)24(31)26-19-9-7-18(25)8-10-19/h3-12H,13-14H2,1-2H3,(H,26,31)(H,27,29)
• InChIKey: XQJPKTISBWBYBW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.28
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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea?

The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea (CID 1136688) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea.

What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea?

The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccc(F)cc3)cc12.

What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea?

The InChIKey is XQJPKTISBWBYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-15-5-6-16(2)22-21(15)12-17(23(29)27-22)13-28(14-20-4-3-11-30-20)24(31)26-19-9-7-18(25)8-10-19/h3-12H,13-14H2,1-2H3,(H,26,31)(H,27,29).

What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea?

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 435.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 1136688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).