3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium

C23H31N4O2S+ — CID 7108454

About 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium

3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium (PubChem CID 7108454) has the molecular formula C23H31N4O2S+ and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium
• PubChem CID: 7108454
• Molecular Formula: C23H31N4O2S+
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.22
• IUPAC Name: 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium
• SMILES: Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc2c1
• InChI: InChI=1S/C23H30N4O2S/c1-16-11-17(2)21-18(12-16)13-19(22(28)25-21)14-27(15-20-7-5-10-29-20)23(30)24-8-6-9-26(3)4/h5,7,10-13H,6,8-9,14-15H2,1-4H3,(H,24,30)(H,25,28)/p+1
• InChIKey: YBSABTNWODPUIB-UHFFFAOYSA-O
• XLogP: 2.15
• TPSA: 65.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium?

The IUPAC name of 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium (CID 7108454) is 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium.

What is the SMILES notation for 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium?

The canonical SMILES for 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium is Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc2c1.

What is the InChIKey of 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium?

The InChIKey is YBSABTNWODPUIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O2S/c1-16-11-17(2)21-18(12-16)13-19(22(28)25-21)14-27(15-20-7-5-10-29-20)23(30)24-8-6-9-26(3)4/h5,7,10-13H,6,8-9,14-15H2,1-4H3,(H,24,30)(H,25,28)/p+1.

What are the key properties of 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium?

3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium has a molecular weight of 427.59 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7108454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).