1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

C28H29N3O2S — CID 1141067

About 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 1141067) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
• PubChem CID: 1141067
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
• SMILES: COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C28H29N3O2S/c1-19-8-7-11-23-16-24(27(32)30-26(19)23)18-31(17-21-12-14-25(33-3)15-13-21)28(34)29-20(2)22-9-5-4-6-10-22/h4-16,20H,17-18H2,1-3H3,(H,29,34)(H,30,32)/t20-/m0/s1
• InChIKey: CSAZWNBKOSZQEN-FQEVSTJZSA-N
• XLogP: 5.48
• 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	5.48
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-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 1141067) is 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

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

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)C(=S)N[C@@H](C)c2ccccc2)cc1.

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

The InChIKey is CSAZWNBKOSZQEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19-8-7-11-23-16-24(27(32)30-26(19)23)18-31(17-21-12-14-25(33-3)15-13-21)28(34)29-20(2)22-9-5-4-6-10-22/h4-16,20H,17-18H2,1-3H3,(H,29,34)(H,30,32)/t20-/m0/s1.

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

1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 471.63 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 1141067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).