3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C25H23ClN4OS — CID 1136871

About 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1136871) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 1136871
• Molecular Formula: C25H23ClN4OS
• Molecular Weight: 463.01 g/mol
• Exact Mass: 462.13
• IUPAC Name: 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
• SMILES: Cc1cc2cc(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C25H23ClN4OS/c1-16-9-19-11-20(24(31)29-23(19)10-17(16)2)15-30(14-18-5-4-8-27-13-18)25(32)28-22-7-3-6-21(26)12-22/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: WLIOIDAHKZSZCT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.01
LogP ≤ 5	5.59
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 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 1136871) is 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is Cc1cc2cc(CN(Cc3cccnc3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is WLIOIDAHKZSZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-16-9-19-11-20(24(31)29-23(19)10-17(16)2)15-30(14-18-5-4-8-27-13-18)25(32)28-22-7-3-6-21(26)12-22/h3-13H,14-15H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 463.01 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1136871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).