1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

C28H36N4O3S — CID 3171788

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3171788) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
• PubChem CID: 3171788
• Molecular Formula: C28H36N4O3S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.25
• IUPAC Name: 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
• SMILES: CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1
• InChI: InChI=1S/C28H36N4O3S/c1-4-35-24-10-8-23(9-11-24)29-28(36)32(13-5-12-31-14-16-34-17-15-31)19-22-18-25-20(2)6-7-21(3)26(25)30-27(22)33/h6-11,18H,4-5,12-17,19H2,1-3H3,(H,29,36)(H,30,33)
• InChIKey: HWJDAINYCMBYHV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?

The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 3171788) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

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

The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1.

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

The InChIKey is HWJDAINYCMBYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-4-35-24-10-8-23(9-11-24)29-28(36)32(13-5-12-31-14-16-34-17-15-31)19-22-18-25-20(2)6-7-21(3)26(25)30-27(22)33/h6-11,18H,4-5,12-17,19H2,1-3H3,(H,29,36)(H,30,33).

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

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 508.69 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3171788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).