methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate

C25H24ClN5O2S2 — CID 174115440

About methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate

methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate (PubChem CID 174115440) has the molecular formula C25H24ClN5O2S2 and a molecular weight of 526.09 g/mol. Its IUPAC name is methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate.

Molecular Properties

• Compound Name: methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate
• PubChem CID: 174115440
• Molecular Formula: C25H24ClN5O2S2
• Molecular Weight: 526.09 g/mol
• Exact Mass: 525.11
• IUPAC Name: methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate
• SMILES: CSC(N)=NC(=NS(=O)(=O)c1ccccc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C25H24ClN5O2S2/c1-34-24(27)28-25(30-35(32,33)21-10-6-3-7-11-21)31-17-16-22(18-8-4-2-5-9-18)23(29-31)19-12-14-20(26)15-13-19/h2-15,22H,16-17H2,1H3,(H2,27,28,30)
• InChIKey: NRZXZYHABFGMMZ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 100.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.09
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate?

The IUPAC name of methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate (CID 174115440) is methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate.

What is the SMILES notation for methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate?

The canonical SMILES for methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate is CSC(N)=NC(=NS(=O)(=O)c1ccccc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate?

The InChIKey is NRZXZYHABFGMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S2/c1-34-24(27)28-25(30-35(32,33)21-10-6-3-7-11-21)31-17-16-22(18-8-4-2-5-9-18)23(29-31)19-12-14-20(26)15-13-19/h2-15,22H,16-17H2,1H3,(H2,27,28,30).

What are the key properties of methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate?

methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate has a molecular weight of 526.09 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N'-[N-(benzenesulfonyl)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]carbonimidoyl]carbamimidothioate is sourced from PubChem (CID 174115440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).