4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide

C19H23N3S — CID 3192055

IUPAC4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C19H23N3S/c1-16(17-8-4-2-5-9-17)20-19(23)22-14-12-21(13-15-22)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,20,23)
InChIKeyNPDAWMNNMAFEEV-UHFFFAOYSA-N
MW325.48 g/mol
LogP3.44
Rot. Bonds3

About 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide

4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide (PubChem CID 3192055) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide
PubChem CID3192055
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C19H23N3S/c1-16(17-8-4-2-5-9-17)20-19(23)22-14-12-21(13-15-22)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,20,23)
InChIKeyNPDAWMNNMAFEEV-UHFFFAOYSA-N
XLogP3.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenyl-N-(1-phenylethyl)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-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide (CID 3192055) is 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide is CC(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is NPDAWMNNMAFEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-16(17-8-4-2-5-9-17)20-19(23)22-14-12-21(13-15-22)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,20,23).
What are the key properties of 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide?
4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 325.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(1-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3192055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).