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

C26H31N3O2S — CID 1163852

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

1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 1163852) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• PubChem CID: 1163852
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: 1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• SMILES: CCc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(OC)cc3)C3CCCCC3)cc2c1
• InChI: InChI=1S/C26H31N3O2S/c1-3-18-9-14-24-19(15-18)16-20(25(30)28-24)17-29(22-7-5-4-6-8-22)26(32)27-21-10-12-23(31-2)13-11-21/h9-16,22H,3-8,17H2,1-2H3,(H,27,32)(H,28,30)
• InChIKey: GGQQFUBHZMHAIE-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	5.63
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-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (CID 1163852) is 1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

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

The canonical SMILES for 1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is CCc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(OC)cc3)C3CCCCC3)cc2c1.

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

The InChIKey is GGQQFUBHZMHAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-3-18-9-14-24-19(15-18)16-20(25(30)28-24)17-29(22-7-5-4-6-8-22)26(32)27-21-10-12-23(31-2)13-11-21/h9-16,22H,3-8,17H2,1-2H3,(H,27,32)(H,28,30).

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

1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 449.62 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 1163852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).