1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H29N3O2S — CID 1141930

About 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1141930) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 1141930
• Molecular Formula: C25H29N3O2S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.20
• IUPAC Name: 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: COc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(C)cc3C)C3CCCC3)cc2c1
• InChI: InChI=1S/C25H29N3O2S/c1-16-8-10-22(17(2)12-16)27-25(31)28(20-6-4-5-7-20)15-19-13-18-14-21(30-3)9-11-23(18)26-24(19)29/h8-14,20H,4-7,15H2,1-3H3,(H,26,29)(H,27,31)
• InChIKey: JTPNWBMXHVSMFZ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	5.30
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-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1141930) is 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc2[nH]c(=O)c(CN(C(=S)Nc3ccc(C)cc3C)C3CCCC3)cc2c1.

What is the InChIKey of 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is JTPNWBMXHVSMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-16-8-10-22(17(2)12-16)27-25(31)28(20-6-4-5-7-20)15-19-13-18-14-21(30-3)9-11-23(18)26-24(19)29/h8-14,20H,4-7,15H2,1-3H3,(H,26,29)(H,27,31).

What are the key properties of 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 435.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1141930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).