3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea

C28H29N3O2S — CID 1141128

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

3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 1141128) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
• PubChem CID: 1141128
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
• SMILES: COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NCc2ccccc2)cc1
• InChI: InChI=1S/C28H29N3O2S/c1-19-13-20(2)26-23(14-19)15-24(27(32)30-26)18-31(17-22-9-11-25(33-3)12-10-22)28(34)29-16-21-7-5-4-6-8-21/h4-15H,16-18H2,1-3H3,(H,29,34)(H,30,32)
• InChIKey: UNRCNZHTWGZWDT-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.23
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 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea?

The IUPAC name of 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea (CID 1141128) is 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea.

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

The canonical SMILES for 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NCc2ccccc2)cc1.

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

The InChIKey is UNRCNZHTWGZWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19-13-20(2)26-23(14-19)15-24(27(32)30-26)18-31(17-22-9-11-25(33-3)12-10-22)28(34)29-16-21-7-5-4-6-8-21/h4-15H,16-18H2,1-3H3,(H,29,34)(H,30,32).

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

3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 471.63 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1141128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).