3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

C25H25N3OS2 — CID 1149507

About 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1149507) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
• PubChem CID: 1149507
• Molecular Formula: C25H25N3OS2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.14
• IUPAC Name: 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
• SMILES: CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O
• InChI: InChI=1S/C25H25N3OS2/c1-3-18-9-4-5-12-22(18)26-25(30)28(16-21-11-7-13-31-21)15-20-14-19-10-6-8-17(2)23(19)27-24(20)29/h4-14H,3,15-16H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: HJQXQYYAJWHNLX-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 48.13 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	447.63
LogP ≤ 5	5.86
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-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

The IUPAC name of 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 1149507) is 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

What is the SMILES notation for 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

The canonical SMILES for 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O.

What is the InChIKey of 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

The InChIKey is HJQXQYYAJWHNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-3-18-9-4-5-12-22(18)26-25(30)28(16-21-11-7-13-31-21)15-20-14-19-10-6-8-17(2)23(19)27-24(20)29/h4-14H,3,15-16H2,1-2H3,(H,26,30)(H,27,29).

What are the key properties of 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 447.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1149507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).