1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea

C25H25N3O2S — CID 1175164

About 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea

1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 1175164) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
• PubChem CID: 1175164
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
• SMILES: Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C25H25N3O2S/c1-17-10-11-20-13-21(24(29)27-23(20)18(17)2)16-28(15-19-7-4-3-5-8-19)25(31)26-14-22-9-6-12-30-22/h3-13H,14-16H2,1-2H3,(H,26,31)(H,27,29)
• InChIKey: ISGJFUIXXDTYBK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

The IUPAC name of 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea (CID 1175164) is 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea.

What is the SMILES notation for 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

The canonical SMILES for 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is Cc1ccc2cc(CN(Cc3ccccc3)C(=S)NCc3ccco3)c(=O)[nH]c2c1C.

What is the InChIKey of 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

The InChIKey is ISGJFUIXXDTYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-10-11-20-13-21(24(29)27-23(20)18(17)2)16-28(15-19-7-4-3-5-8-19)25(31)26-14-22-9-6-12-30-22/h3-13H,14-16H2,1-2H3,(H,26,31)(H,27,29).

What are the key properties of 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea?

1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 431.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 1175164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).