3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C26H26N4OS — CID 3174128

About 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3174128) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 3174128
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
• SMILES: Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1
• InChI: InChI=1S/C26H26N4OS/c1-17-7-9-23(19(3)11-17)29-26(32)30(15-20-5-4-10-27-14-20)16-22-13-21-8-6-18(2)12-24(21)28-25(22)31/h4-14H,15-16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: OVSJOYJOWLNSHO-UHFFFAOYSA-N
• XLogP: 5.25
• 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	442.59
LogP ≤ 5	5.25
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-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3174128) is 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1.

What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

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

What are the key properties of 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?

3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 442.59 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3174128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).