[N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate

C24H32N8O3S — CID 145320989

About [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate

[N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate (PubChem CID 145320989) has the molecular formula C24H32N8O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate.

Molecular Properties

• Compound Name: [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate
• PubChem CID: 145320989
• Molecular Formula: C24H32N8O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.23
• IUPAC Name: [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate
• SMILES: CCOC(C(=O)/N=C(\N)S/C(N)=N/C1CCN(c2cccnn2)C1)c1cccc(N2CC(OC)C2)c1
• InChI: InChI=1S/C24H32N8O3S/c1-3-35-21(16-6-4-7-18(12-16)32-14-19(15-32)34-2)22(33)29-24(26)36-23(25)28-17-9-11-31(13-17)20-8-5-10-27-30-20/h4-8,10,12,17,19,21H,3,9,11,13-15H2,1-2H3,(H2,25,28)(H2,26,29,33)
• InChIKey: RRZCRNPXLNLAQX-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 144.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate?

The IUPAC name of [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate (CID 145320989) is [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate.

What is the SMILES notation for [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate?

The canonical SMILES for [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate is CCOC(C(=O)/N=C(\N)S/C(N)=N/C1CCN(c2cccnn2)C1)c1cccc(N2CC(OC)C2)c1.

What is the InChIKey of [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate?

The InChIKey is RRZCRNPXLNLAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S/c1-3-35-21(16-6-4-7-18(12-16)32-14-19(15-32)34-2)22(33)29-24(26)36-23(25)28-17-9-11-31(13-17)20-8-5-10-27-30-20/h4-8,10,12,17,19,21H,3,9,11,13-15H2,1-2H3,(H2,25,28)(H2,26,29,33).

What are the key properties of [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate?

[N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate has a molecular weight of 512.64 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-(1-pyridazin-3-ylpyrrolidin-3-yl)carbamimidoyl] N'-[2-ethoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetyl]carbamimidothioate is sourced from PubChem (CID 145320989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).