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

C23H34N4O2S — CID 1138319

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

3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1138319) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 1138319
• Molecular Formula: C23H34N4O2S
• Molecular Weight: 430.62 g/mol
• Exact Mass: 430.24
• IUPAC Name: 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NC3CCCCC3)cc2c1
• InChI: InChI=1S/C23H34N4O2S/c1-4-29-20-10-11-21-17(15-20)14-18(22(28)25-21)16-27(13-12-26(2)3)23(30)24-19-8-6-5-7-9-19/h10-11,14-15,19H,4-9,12-13,16H2,1-3H3,(H,24,30)(H,25,28)
• InChIKey: HGDVJZFUMXFOFB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.62
LogP ≤ 5	3.50
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 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1138319) is 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

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

The canonical SMILES for 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NC3CCCCC3)cc2c1.

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

The InChIKey is HGDVJZFUMXFOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-4-29-20-10-11-21-17(15-20)14-18(22(28)25-21)16-27(13-12-26(2)3)23(30)24-19-8-6-5-7-9-19/h10-11,14-15,19H,4-9,12-13,16H2,1-3H3,(H,24,30)(H,25,28).

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

3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 430.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1138319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).