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

C23H25Cl2N5S — CID 19289331

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

4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (PubChem CID 19289331) has the molecular formula C23H25Cl2N5S and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
• PubChem CID: 19289331
• Molecular Formula: C23H25Cl2N5S
• Molecular Weight: 474.46 g/mol
• Exact Mass: 473.12
• IUPAC Name: 4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
• SMILES: Cc1ccccc1Cn1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)n1
• InChI: InChI=1S/C23H25Cl2N5S/c1-17-4-2-3-5-18(17)16-30-9-8-22(27-30)26-23(31)29-12-10-28(11-13-29)15-19-6-7-20(24)14-21(19)25/h2-9,14H,10-13,15-16H2,1H3,(H,26,27,31)
• InChIKey: DUVRZRKJGOOTKZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	5.06
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-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide (CID 19289331) is 4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide.

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

The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is Cc1ccccc1Cn1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)n1.

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

The InChIKey is DUVRZRKJGOOTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5S/c1-17-4-2-3-5-18(17)16-30-9-8-22(27-30)26-23(31)29-12-10-28(11-13-29)15-19-6-7-20(24)14-21(19)25/h2-9,14H,10-13,15-16H2,1H3,(H,26,27,31).

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

4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide has a molecular weight of 474.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dichlorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).