1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea

C27H36N4OS — CID 3177018

About 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea

1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea (PubChem CID 3177018) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea
• PubChem CID: 3177018
• Molecular Formula: C27H36N4OS
• Molecular Weight: 464.68 g/mol
• Exact Mass: 464.26
• IUPAC Name: 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea
• SMILES: CCc1ccccc1NC(=S)N(CCN(CC)CC)Cc1cc2c(C)ccc(C)c2[nH]c1=O
• InChI: InChI=1S/C27H36N4OS/c1-6-21-11-9-10-12-24(21)28-27(33)31(16-15-30(7-2)8-3)18-22-17-23-19(4)13-14-20(5)25(23)29-26(22)32/h9-14,17H,6-8,15-16,18H2,1-5H3,(H,28,33)(H,29,32)
• InChIKey: VUKNSALKWZGFEA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.68
LogP ≤ 5	5.25
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-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea?

The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea (CID 3177018) is 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea.

What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea?

The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea is CCc1ccccc1NC(=S)N(CCN(CC)CC)Cc1cc2c(C)ccc(C)c2[nH]c1=O.

What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea?

The InChIKey is VUKNSALKWZGFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-6-21-11-9-10-12-24(21)28-27(33)31(16-15-30(7-2)8-3)18-22-17-23-19(4)13-14-20(5)25(23)29-26(22)32/h9-14,17H,6-8,15-16,18H2,1-5H3,(H,28,33)(H,29,32).

What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea?

1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea has a molecular weight of 464.68 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea is sourced from PubChem (CID 3177018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).