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

C23H25Cl2N5S — CID 19574596

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

4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (PubChem CID 19574596) has the molecular formula C23H25Cl2N5S and a molecular weight of 474.46 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• PubChem CID: 19574596
• Molecular Formula: C23H25Cl2N5S
• Molecular Weight: 474.46 g/mol
• Exact Mass: 473.12
• IUPAC Name: 4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
• SMILES: Cc1ccc(Cn2cc(NC(=S)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cn2)cc1
• InChI: InChI=1S/C23H25Cl2N5S/c1-17-2-4-18(5-3-17)15-30-16-20(13-26-30)27-23(31)29-10-8-28(9-11-29)14-19-6-7-21(24)22(25)12-19/h2-7,12-13,16H,8-11,14-15H2,1H3,(H,27,31)
• InChIKey: ODTMAGQEJWDLMO-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-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide (CID 19574596) is 4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide.

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

The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is Cc1ccc(Cn2cc(NC(=S)N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cn2)cc1.

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

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

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

4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-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-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).