4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide

C21H27N3S — CID 1298394

IUPAC4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3S/c1-17(2)19-8-10-20(11-9-19)22-21(25)24-14-12-23(13-15-24)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H,22,25)
InChIKeyVUKSNIDIAFLGNR-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.32
Rot. Bonds4

About 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide

4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (PubChem CID 1298394) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
PubChem CID1298394
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3S/c1-17(2)19-8-10-20(11-9-19)22-21(25)24-14-12-23(13-15-24)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H,22,25)
InChIKeyVUKSNIDIAFLGNR-UHFFFAOYSA-N
XLogP4.32
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (CID 1298394) is 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is CC(C)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The InChIKey is VUKSNIDIAFLGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-17(2)19-8-10-20(11-9-19)22-21(25)24-14-12-23(13-15-24)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H,22,25).
What are the key properties of 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide has a molecular weight of 353.54 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1298394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).