4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide

C20H25N3S — CID 892410

IUPAC4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C20H25N3S/c1-16-8-9-19(17(2)14-16)21-20(24)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyBUBMOMNOVFVHTB-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.82
Rot. Bonds3

About 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide

4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 892410) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID892410
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C20H25N3S/c1-16-8-9-19(17(2)14-16)21-20(24)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyBUBMOMNOVFVHTB-UHFFFAOYSA-N
XLogP3.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide (CID 892410) is 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is BUBMOMNOVFVHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-16-8-9-19(17(2)14-16)21-20(24)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,21,24).
What are the key properties of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 339.51 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 892410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).