N,4-dibenzhydrylpiperazine-1-carbothioamide

C31H31N3S — CID 10140508

IUPACN,4-dibenzhydrylpiperazine-1-carbothioamide
SMILESS=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H31N3S/c35-31(32-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26)34-23-21-33(22-24-34)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2,(H,32,35)
InChIKeyFMWHDLXSJFNVRR-UHFFFAOYSA-N
MW477.68 g/mol
LogP6.06
Rot. Bonds6

About N,4-dibenzhydrylpiperazine-1-carbothioamide

N,4-dibenzhydrylpiperazine-1-carbothioamide (PubChem CID 10140508) has the molecular formula C31H31N3S and a molecular weight of 477.68 g/mol. Its IUPAC name is N,4-dibenzhydrylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN,4-dibenzhydrylpiperazine-1-carbothioamide
PubChem CID10140508
Molecular FormulaC31H31N3S
Molecular Weight477.68 g/mol
Exact Mass477.22
IUPAC NameN,4-dibenzhydrylpiperazine-1-carbothioamide
SMILESS=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H31N3S/c35-31(32-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26)34-23-21-33(22-24-34)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2,(H,32,35)
InChIKeyFMWHDLXSJFNVRR-UHFFFAOYSA-N
XLogP6.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,4-dibenzhydrylpiperazine-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,4-dibenzhydrylpiperazine-1-carbothioamide?
The IUPAC name of N,4-dibenzhydrylpiperazine-1-carbothioamide (CID 10140508) is N,4-dibenzhydrylpiperazine-1-carbothioamide.
What is the SMILES notation for N,4-dibenzhydrylpiperazine-1-carbothioamide?
The canonical SMILES for N,4-dibenzhydrylpiperazine-1-carbothioamide is S=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N,4-dibenzhydrylpiperazine-1-carbothioamide?
The InChIKey is FMWHDLXSJFNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3S/c35-31(32-29(25-13-5-1-6-14-25)26-15-7-2-8-16-26)34-23-21-33(22-24-34)30(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29-30H,21-24H2,(H,32,35).
What are the key properties of N,4-dibenzhydrylpiperazine-1-carbothioamide?
N,4-dibenzhydrylpiperazine-1-carbothioamide has a molecular weight of 477.68 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibenzhydrylpiperazine-1-carbothioamide is sourced from PubChem (CID 10140508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).