1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea

C26H34N4O3S — CID 3174059

About 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea

1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 3174059) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• PubChem CID: 3174059
• Molecular Formula: C26H34N4O3S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.24
• IUPAC Name: 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccc(OC)cc3)cc2c1
• InChI: InChI=1S/C26H34N4O3S/c1-5-29(6-2)14-15-30(26(34)27-21-8-10-22(32-4)11-9-21)18-20-16-19-17-23(33-7-3)12-13-24(19)28-25(20)31/h8-13,16-17H,5-7,14-15,18H2,1-4H3,(H,27,34)(H,28,31)
• InChIKey: JEUNPBJMQMEQSW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	4.48
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-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (CID 3174059) is 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

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

The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccc(OC)cc3)cc2c1.

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

The InChIKey is JEUNPBJMQMEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-5-29(6-2)14-15-30(26(34)27-21-8-10-22(32-4)11-9-21)18-20-16-19-17-23(33-7-3)12-13-24(19)28-25(20)31/h8-13,16-17H,5-7,14-15,18H2,1-4H3,(H,27,34)(H,28,31).

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

1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 482.65 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3174059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).