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

C28H28FN3OS — CID 40605362

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

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 40605362) has the molecular formula C28H28FN3OS and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
• PubChem CID: 40605362
• Molecular Formula: C28H28FN3OS
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.19
• IUPAC Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc12
• InChI: InChI=1S/C28H28FN3OS/c1-18-9-10-19(2)26-25(18)15-23(27(33)31-26)17-32(16-21-11-13-24(29)14-12-21)28(34)30-20(3)22-7-5-4-6-8-22/h4-15,20H,16-17H2,1-3H3,(H,30,34)(H,31,33)/t20-/m0/s1
• InChIKey: OQEFUYXUKORMAG-FQEVSTJZSA-N
• XLogP: 5.92
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.92
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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea?

The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 40605362) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

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

The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)N[C@@H](C)c3ccccc3)cc12.

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

The InChIKey is OQEFUYXUKORMAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28FN3OS/c1-18-9-10-19(2)26-25(18)15-23(27(33)31-26)17-32(16-21-11-13-24(29)14-12-21)28(34)30-20(3)22-7-5-4-6-8-22/h4-15,20H,16-17H2,1-3H3,(H,30,34)(H,31,33)/t20-/m0/s1.

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

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 473.62 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 40605362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).