4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

C17H19ClN4O2S2 — CID 2193006

IUPAC4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H19ClN4O2S2/c18-13-2-1-3-15(12-13)21-8-10-22(11-9-21)17(25)20-14-4-6-16(7-5-14)26(19,23)24/h1-7,12H,8-11H2,(H,20,25)(H2,19,23,24)
InChIKeyQYPLOUDZPVDMRE-UHFFFAOYSA-N
MW410.95 g/mol
LogP2.51
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (PubChem CID 2193006) has the molecular formula C17H19ClN4O2S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
PubChem CID2193006
Molecular FormulaC17H19ClN4O2S2
Molecular Weight410.95 g/mol
Exact Mass410.06
IUPAC Name4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H19ClN4O2S2/c18-13-2-1-3-15(12-13)21-8-10-22(11-9-21)17(25)20-14-4-6-16(7-5-14)26(19,23)24/h1-7,12H,8-11H2,(H,20,25)(H2,19,23,24)
InChIKeyQYPLOUDZPVDMRE-UHFFFAOYSA-N
XLogP2.51
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 52.51
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

1-(3-Chlorophenyl)-4-(phenylsulfonyl)piperazine
CID 710994
Piperazine, 1-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfonyl]-
CID 985376
4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
1-(3,5-Dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4832002
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
N-(3-chlorophenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372091
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1246099
4-(2-chlorophenyl)-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide
CID 1485493
N-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)sulfonyl]-1-piperazinecarbothioamide
CID 2212219
N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2444344

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (CID 2193006) is 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The InChIKey is QYPLOUDZPVDMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S2/c18-13-2-1-3-15(12-13)21-8-10-22(11-9-21)17(25)20-14-4-6-16(7-5-14)26(19,23)24/h1-7,12H,8-11H2,(H,20,25)(H2,19,23,24).
What are the key properties of 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide has a molecular weight of 410.95 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2193006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).