4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide

C26H29N3S — CID 1075976

IUPAC4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3S/c30-26(27-17-16-22-10-4-1-5-11-22)29-20-18-28(19-21-29)25(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,27,30)
InChIKeySUKWJNKOGMNONN-UHFFFAOYSA-N
MW415.61 g/mol
LogP4.51
Rot. Bonds6

About 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide

4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 1075976) has the molecular formula C26H29N3S and a molecular weight of 415.61 g/mol. Its IUPAC name is 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID1075976
Molecular FormulaC26H29N3S
Molecular Weight415.61 g/mol
Exact Mass415.21
IUPAC Name4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N3S/c30-26(27-17-16-22-10-4-1-5-11-22)29-20-18-28(19-21-29)25(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,27,30)
InChIKeySUKWJNKOGMNONN-UHFFFAOYSA-N
XLogP4.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-benzhydryl-N-(2-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-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 1075976) is 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide is S=C(NCCc1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is SUKWJNKOGMNONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3S/c30-26(27-17-16-22-10-4-1-5-11-22)29-20-18-28(19-21-29)25(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,27,30).
What are the key properties of 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 415.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1075976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).