N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C25H31FN4O3S — CID 155246380

About N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 155246380) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 155246380
• Molecular Formula: C25H31FN4O3S
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.21
• IUPAC Name: N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: CCc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCC(C)(C)OC)CCNC1=O
• InChI: InChI=1S/C25H31FN4O3S/c1-5-17-18(26)7-6-8-19(17)30-24(34)22-20(10-12-28-23(22)31)29-13-16-9-11-27-14-21(16)33-15-25(2,3)32-4/h6-9,11,14,29H,5,10,12-13,15H2,1-4H3,(H,28,31)(H,30,34)
• InChIKey: DJUOLQGKQGZDMH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 155246380) is N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

What is the SMILES notation for N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is CCc1c(F)cccc1NC(=S)C1=C(NCc2ccncc2OCC(C)(C)OC)CCNC1=O.

What is the InChIKey of N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is DJUOLQGKQGZDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-5-17-18(26)7-6-8-19(17)30-24(34)22-20(10-12-28-23(22)31)29-13-16-9-11-27-14-21(16)33-15-25(2,3)32-4/h6-9,11,14,29H,5,10,12-13,15H2,1-4H3,(H,28,31)(H,30,34).

What are the key properties of N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 486.61 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethyl-3-fluorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 155246380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).