1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea

C26H24FN3OS — CID 1133569

About 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea

1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea (PubChem CID 1133569) has the molecular formula C26H24FN3OS and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
• PubChem CID: 1133569
• Molecular Formula: C26H24FN3OS
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
• SMILES: Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H24FN3OS/c1-17-12-18(2)23-14-20(25(31)29-24(23)13-17)16-30(15-19-6-4-3-5-7-19)26(32)28-22-10-8-21(27)9-11-22/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: NYPHOVGTJLAJQO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

The IUPAC name of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea (CID 1133569) is 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea.

What is the SMILES notation for 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

The canonical SMILES for 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea is Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1.

What is the InChIKey of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

The InChIKey is NYPHOVGTJLAJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3OS/c1-17-12-18(2)23-14-20(25(31)29-24(23)13-17)16-30(15-19-6-4-3-5-7-19)26(32)28-22-10-8-21(27)9-11-22/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea?

1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 445.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 1133569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).