methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate

C24H26ClF3N6O2S2 — CID 166625312

About methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate

methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate (PubChem CID 166625312) has the molecular formula C24H26ClF3N6O2S2 and a molecular weight of 587.09 g/mol. Its IUPAC name is methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate.

Molecular Properties

• Compound Name: methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate
• PubChem CID: 166625312
• Molecular Formula: C24H26ClF3N6O2S2
• Molecular Weight: 587.09 g/mol
• Exact Mass: 586.12
• IUPAC Name: methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate
• SMILES: CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C24H26ClF3N6O2S2/c1-37-22(29)30-23(32-38(35,36)33-13-11-18(12-14-33)24(26,27)28)34-15-20(16-5-3-2-4-6-16)21(31-34)17-7-9-19(25)10-8-17/h2-10,18,20H,11-15H2,1H3,(H2,29,30,32)/t20-/m1/s1
• InChIKey: RNGASMXMRZMEMN-HXUWFJFHSA-N
• XLogP: 4.70
• TPSA: 103.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.09
LogP ≤ 5	4.70
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'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate?

The IUPAC name of methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate (CID 166625312) is methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate.

What is the SMILES notation for methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate?

The canonical SMILES for methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate is CS/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate?

The InChIKey is RNGASMXMRZMEMN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2S2/c1-37-22(29)30-23(32-38(35,36)33-13-11-18(12-14-33)24(26,27)28)34-15-20(16-5-3-2-4-6-16)21(31-34)17-7-9-19(25)10-8-17/h2-10,18,20H,11-15H2,1H3,(H2,29,30,32)/t20-/m1/s1.

What are the key properties of methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate?

methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate has a molecular weight of 587.09 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate is sourced from PubChem (CID 166625312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).