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

C17H20N4O2S2 — CID 997674

IUPAC4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C17H20N4O2S2/c18-25(22,23)16-8-6-14(7-9-16)19-17(24)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,24)(H2,18,22,23)
InChIKeyKNXUITXVJSMCSR-UHFFFAOYSA-N
MW376.51 g/mol
LogP1.85
Rot. Bonds3

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

4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (PubChem CID 997674) has the molecular formula C17H20N4O2S2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
PubChem CID997674
Molecular FormulaC17H20N4O2S2
Molecular Weight376.51 g/mol
Exact Mass376.10
IUPAC Name4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C17H20N4O2S2/c18-25(22,23)16-8-6-14(7-9-16)19-17(24)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,24)(H2,18,22,23)
InChIKeyKNXUITXVJSMCSR-UHFFFAOYSA-N
XLogP1.85
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Piperazin-1-yl)benzene-1-sulfonamide
CID 901897
N1-[4-(piperidinosulfonyl)phenyl]hydrazine-1-carbothioamide
CID 2803710
1-Phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 3421033
1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 730546
4-(4-Benzenesulfonylphenyl)piperazine
CID 5113605
4-(3-Benzenesulfonamidophenyl)piperazine
CID 11849196
4-(4-Benzenesulfonamidophenyl)piperazine
CID 11849789
4-({[(4-Methylpiperazin-1-YL)amino]carbonothioyl}amino)benzenesulfonamide
CID 891831
N-(Benzenesulfonyl)-N'-phenylcarbamimidothioic acid
CID 726366
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
1-(3-Iodanylphenyl)-3-(4-Sulfamoylphenyl)thiourea
CID 122199224
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 1241259

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (CID 997674) is 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The InChIKey is KNXUITXVJSMCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S2/c18-25(22,23)16-8-6-14(7-9-16)19-17(24)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,24)(H2,18,22,23).
What are the key properties of 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide has a molecular weight of 376.51 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 997674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).