1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea

C27H36N4O4S — CID 3177246

About 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea

1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 3177246) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
• PubChem CID: 3177246
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
• SMILES: CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C27H36N4O4S/c1-6-30(7-2)13-14-31(27(36)28-21-9-11-22(12-10-21)35-8-3)18-20-15-19-16-24(33-4)25(34-5)17-23(19)29-26(20)32/h9-12,15-17H,6-8,13-14,18H2,1-5H3,(H,28,36)(H,29,32)
• InChIKey: BBBACIFZMYJEEH-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea?

The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea (CID 3177246) is 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea.

What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea?

The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1.

What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea?

The InChIKey is BBBACIFZMYJEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-6-30(7-2)13-14-31(27(36)28-21-9-11-22(12-10-21)35-8-3)18-20-15-19-16-24(33-4)25(34-5)17-23(19)29-26(20)32/h9-12,15-17H,6-8,13-14,18H2,1-5H3,(H,28,36)(H,29,32).

What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea?

1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 512.68 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 3177246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).