1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea

C30H33N3O3S — CID 1150023

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea (PubChem CID 1150023) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea
• PubChem CID: 1150023
• Molecular Formula: C30H33N3O3S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea
• SMILES: CCc1ccccc1NC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
• InChI: InChI=1S/C30H33N3O3S/c1-5-22-11-6-7-12-25(22)32-30(37)33(14-13-21-10-8-9-20(2)15-21)19-24-16-23-17-27(35-3)28(36-4)18-26(23)31-29(24)34/h6-12,15-18H,5,13-14,19H2,1-4H3,(H,31,34)(H,32,37)
• InChIKey: BLFFUXBCRATFBG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea?

The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea (CID 1150023) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea.

What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea?

The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea is CCc1ccccc1NC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.

What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea?

The InChIKey is BLFFUXBCRATFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-5-22-11-6-7-12-25(22)32-30(37)33(14-13-21-10-8-9-20(2)15-21)19-24-16-23-17-27(35-3)28(36-4)18-26(23)31-29(24)34/h6-12,15-18H,5,13-14,19H2,1-4H3,(H,31,34)(H,32,37).

What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea?

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea has a molecular weight of 515.68 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-[2-(3-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 1150023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).