4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

C20H24N4O2S2 — CID 1213452

IUPAC4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c21-28(25,26)19-10-8-18(9-11-19)22-20(27)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,27)(H2,21,25,26)/b7-4+
InChIKeyZUQIFHLBPBLRRM-QPJJXVBHSA-N
MW416.57 g/mol
LogP2.36
Rot. Bonds5

About 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (PubChem CID 1213452) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
PubChem CID1213452
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C20H24N4O2S2/c21-28(25,26)19-10-8-18(9-11-19)22-20(27)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,27)(H2,21,25,26)/b7-4+
InChIKeyZUQIFHLBPBLRRM-QPJJXVBHSA-N
XLogP2.36
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.36
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

Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
4-methyl-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 736064
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
N-[4-(aminosulfonyl)phenyl]-4-[(anilinocarbonothioyl)amino]benzenesulfonamide
CID 2292578
N-phenyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbothioamide
CID 783182
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738589
4-ethyl-N-[4-(4-methylpiperazino)phenyl]benzenesulfonamide
CID 2747440
N-phenyl-N'-[4-(1-piperidinylsulfonyl)phenyl]urea
CID 1011581
N1-[4-(piperidinosulfonyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 2803140

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (CID 1213452) is 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The InChIKey is ZUQIFHLBPBLRRM-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c21-28(25,26)19-10-8-18(9-11-19)22-20(27)24-15-13-23(14-16-24)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16H2,(H,22,27)(H2,21,25,26)/b7-4+.
What are the key properties of 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide has a molecular weight of 416.57 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-phenylprop-2-enyl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1213452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).