1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H29N3O2S — CID 1157155

About 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1157155) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 1157155
• Molecular Formula: C25H29N3O2S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.20
• IUPAC Name: 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: CCOc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1
• InChI: InChI=1S/C25H29N3O2S/c1-3-30-22-13-11-20(12-14-22)26-25(31)28(21-9-4-5-10-21)16-19-15-18-8-6-7-17(2)23(18)27-24(19)29/h6-8,11-15,21H,3-5,9-10,16H2,1-2H3,(H,26,31)(H,27,29)
• InChIKey: VMARMZYCKMMHKT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.38
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-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1157155) is 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOc1ccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1.

What is the InChIKey of 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is VMARMZYCKMMHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-3-30-22-13-11-20(12-14-22)26-25(31)28(21-9-4-5-10-21)16-19-15-18-8-6-7-17(2)23(18)27-24(19)29/h6-8,11-15,21H,3-5,9-10,16H2,1-2H3,(H,26,31)(H,27,29).

What are the key properties of 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 435.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-(4-ethoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1157155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).