1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

C25H32N4O2S — CID 3172604

About 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 3172604) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
• PubChem CID: 3172604
• Molecular Formula: C25H32N4O2S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccccc3)cc2c1
• InChI: InChI=1S/C25H32N4O2S/c1-4-31-22-10-11-23-20(17-22)16-21(24(30)27-23)18-29(15-14-28(2)3)25(32)26-13-12-19-8-6-5-7-9-19/h5-11,16-17H,4,12-15,18H2,1-3H3,(H,26,32)(H,27,30)
• InChIKey: AEWVMRXQSZUXDS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (CID 3172604) is 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCc3ccccc3)cc2c1.

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

The InChIKey is AEWVMRXQSZUXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-4-31-22-10-11-23-20(17-22)16-21(24(30)27-23)18-29(15-14-28(2)3)25(32)26-13-12-19-8-6-5-7-9-19/h5-11,16-17H,4,12-15,18H2,1-3H3,(H,26,32)(H,27,30).

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

1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 452.62 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).