4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

C23H25F2N5S — CID 17024063

About 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide

4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 17024063) has the molecular formula C23H25F2N5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 17024063
• Molecular Formula: C23H25F2N5S
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.18
• IUPAC Name: 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: Cc1ccccc1Cn1cc(NC(=S)N2CCN(Cc3cccc(F)c3F)CC2)cn1
• InChI: InChI=1S/C23H25F2N5S/c1-17-5-2-3-6-18(17)15-30-16-20(13-26-30)27-23(31)29-11-9-28(10-12-29)14-19-7-4-8-21(24)22(19)25/h2-8,13,16H,9-12,14-15H2,1H3,(H,27,31)
• InChIKey: CDWSIBGYXSAODN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 17024063) is 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1ccccc1Cn1cc(NC(=S)N2CCN(Cc3cccc(F)c3F)CC2)cn1.

What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The InChIKey is CDWSIBGYXSAODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5S/c1-17-5-2-3-6-18(17)15-30-16-20(13-26-30)27-23(31)29-11-9-28(10-12-29)14-19-7-4-8-21(24)22(19)25/h2-8,13,16H,9-12,14-15H2,1H3,(H,27,31).

What are the key properties of 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide has a molecular weight of 441.55 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17024063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).