1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea

C23H27N3O4S — CID 3177077

About 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea

1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 3177077) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

• Compound Name: 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
• PubChem CID: 3177077
• Molecular Formula: C23H27N3O4S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.17
• IUPAC Name: 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
• SMILES: COCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
• InChI: InChI=1S/C23H27N3O4S/c1-28-10-9-24-23(31)26(14-16-7-5-4-6-8-16)15-18-11-17-12-20(29-2)21(30-3)13-19(17)25-22(18)27/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,24,31)(H,25,27)
• InChIKey: ZCBUXBSRVVYLSO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea (CID 3177077) is 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea.

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

The canonical SMILES for 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.

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

The InChIKey is ZCBUXBSRVVYLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-28-10-9-24-23(31)26(14-16-7-5-4-6-8-16)15-18-11-17-12-20(29-2)21(30-3)13-19(17)25-22(18)27/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,24,31)(H,25,27).

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

1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 441.55 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 3177077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).