N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide

C25H29Cl2N5S — CID 19289742

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289742) has the molecular formula C25H29Cl2N5S and a molecular weight of 502.52 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
• PubChem CID: 19289742
• Molecular Formula: C25H29Cl2N5S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
• SMILES: Cc1ccccc1CN1CCN(C(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)CC1
• InChI: InChI=1S/C25H29Cl2N5S/c1-17-6-4-5-7-21(17)16-30-10-12-31(13-11-30)25(33)28-24-18(2)29-32(19(24)3)15-20-8-9-22(26)23(27)14-20/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,33)
• InChIKey: PZTCGZCUZHMBNW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	5.68
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 N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide (CID 19289742) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1ccccc1CN1CCN(C(=S)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)CC1.

What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?

The InChIKey is PZTCGZCUZHMBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5S/c1-17-6-4-5-7-21(17)16-30-10-12-31(13-11-30)25(33)28-24-18(2)29-32(19(24)3)15-20-8-9-22(26)23(27)14-20/h4-9,14H,10-13,15-16H2,1-3H3,(H,28,33).

What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide?

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 502.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).