3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C26H26N4OS — CID 1373668

About 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1373668) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 1373668
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
• SMILES: CCc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
• InChI: InChI=1S/C26H26N4OS/c1-3-19-7-9-23(10-8-19)28-26(32)30(16-20-5-4-12-27-15-20)17-22-14-21-13-18(2)6-11-24(21)29-25(22)31/h4-15H,3,16-17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: LBTGKDIGDZEWPQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 61.02 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	442.59
LogP ≤ 5	5.19
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-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 1373668) is 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is CCc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1.

What is the InChIKey of 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is LBTGKDIGDZEWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-3-19-7-9-23(10-8-19)28-26(32)30(16-20-5-4-12-27-15-20)17-22-14-21-13-18(2)6-11-24(21)29-25(22)31/h4-15H,3,16-17H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 442.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethylphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1373668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).