4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide

C26H30N4O2S2 — CID 70681551

IUPAC4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H30N4O2S2/c1-28(2)34(31,32)24-15-13-23(14-16-24)27-26(33)30-19-17-29(18-20-30)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,17-20H2,1-2H3,(H,27,33)
InChIKeyKEOKPZDLBSXTDX-UHFFFAOYSA-N
MW494.69 g/mol
LogP4.04
Rot. Bonds6

About 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide

4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide (PubChem CID 70681551) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide
PubChem CID70681551
Molecular FormulaC26H30N4O2S2
Molecular Weight494.69 g/mol
Exact Mass494.18
IUPAC Name4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C26H30N4O2S2/c1-28(2)34(31,32)24-15-13-23(14-16-24)27-26(33)30-19-17-29(18-20-30)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,17-20H2,1-2H3,(H,27,33)
InChIKeyKEOKPZDLBSXTDX-UHFFFAOYSA-N
XLogP4.04
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide (CID 70681551) is 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide is CN(C)S(=O)(=O)c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is KEOKPZDLBSXTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S2/c1-28(2)34(31,32)24-15-13-23(14-16-24)27-26(33)30-19-17-29(18-20-30)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25H,17-20H2,1-2H3,(H,27,33).
What are the key properties of 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide?
4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 494.69 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 70681551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).