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

C20H25N3O2S — CID 1213442

IUPAC4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C20H25N3O2S/c1-24-17-8-9-18(19(14-17)25-2)21-20(26)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,21,26)
InChIKeyLQHDXDUWFNAZRK-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.22
Rot. Bonds5

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

4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 1213442) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID1213442
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C20H25N3O2S/c1-24-17-8-9-18(19(14-17)25-2)21-20(26)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,21,26)
InChIKeyLQHDXDUWFNAZRK-UHFFFAOYSA-N
XLogP3.22
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (CID 1213442) is 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is LQHDXDUWFNAZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-24-17-8-9-18(19(14-17)25-2)21-20(26)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3,(H,21,26).
What are the key properties of 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 371.51 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1213442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).