N-benzhydryl-4-phenylpiperazine-1-carbothioamide

C24H25N3S — CID 3837595

IUPACN-benzhydryl-4-phenylpiperazine-1-carbothioamide
SMILESS=C(NC(c1ccccc1)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H25N3S/c28-24(27-18-16-26(17-19-27)22-14-8-3-9-15-22)25-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,25,28)
InChIKeyRHBWQCAYFNUOCZ-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.47
Rot. Bonds4

About N-benzhydryl-4-phenylpiperazine-1-carbothioamide

N-benzhydryl-4-phenylpiperazine-1-carbothioamide (PubChem CID 3837595) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-benzhydryl-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzhydryl-4-phenylpiperazine-1-carbothioamide
PubChem CID3837595
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC NameN-benzhydryl-4-phenylpiperazine-1-carbothioamide
SMILESS=C(NC(c1ccccc1)c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H25N3S/c28-24(27-18-16-26(17-19-27)22-14-8-3-9-15-22)25-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,25,28)
InChIKeyRHBWQCAYFNUOCZ-UHFFFAOYSA-N
XLogP4.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzhydryl-4-phenylpiperazine-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 N-benzhydryl-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-benzhydryl-4-phenylpiperazine-1-carbothioamide (CID 3837595) is N-benzhydryl-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-benzhydryl-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-benzhydryl-4-phenylpiperazine-1-carbothioamide is S=C(NC(c1ccccc1)c1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-benzhydryl-4-phenylpiperazine-1-carbothioamide?
The InChIKey is RHBWQCAYFNUOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S/c28-24(27-18-16-26(17-19-27)22-14-8-3-9-15-22)25-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,23H,16-19H2,(H,25,28).
What are the key properties of N-benzhydryl-4-phenylpiperazine-1-carbothioamide?
N-benzhydryl-4-phenylpiperazine-1-carbothioamide has a molecular weight of 387.55 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 3837595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).