4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

C17H19ClN4O2S2 — CID 1246099

IUPAC4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H19ClN4O2S2/c18-15-3-1-2-4-16(15)21-9-11-22(12-10-21)17(25)20-13-5-7-14(8-6-13)26(19,23)24/h1-8H,9-12H2,(H,20,25)(H2,19,23,24)
InChIKeyNUMRVSWVFSMBHI-UHFFFAOYSA-N
MW410.95 g/mol
LogP2.51
Rot. Bonds3

About 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (PubChem CID 1246099) has the molecular formula C17H19ClN4O2S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
PubChem CID1246099
Molecular FormulaC17H19ClN4O2S2
Molecular Weight410.95 g/mol
Exact Mass410.06
IUPAC Name4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H19ClN4O2S2/c18-15-3-1-2-4-16(15)21-9-11-22(12-10-21)17(25)20-13-5-7-14(8-6-13)26(19,23)24/h1-8H,9-12H2,(H,20,25)(H2,19,23,24)
InChIKeyNUMRVSWVFSMBHI-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

4-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
3-chloro-4-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-N,N-dimethylbenzenesulfonamide
CID 652727
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
4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 2446123
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 2956368
4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 24650532
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 27869546
4-{4-[2-Dimethylaminoethylamino(thioxo)methylamino]phenylsulfonamido}-1-benzenesulfonamide
CID 44401826
4-{4-[2-(4-Methylhexahydro-1-pyrazinyl)ethylamino(thioxo)methylamino]phenylsulfonamido}-1-benzenesulfonamide
CID 44401889

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (CID 1246099) is 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The InChIKey is NUMRVSWVFSMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S2/c18-15-3-1-2-4-16(15)21-9-11-22(12-10-21)17(25)20-13-5-7-14(8-6-13)26(19,23)24/h1-8H,9-12H2,(H,20,25)(H2,19,23,24).
What are the key properties of 4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
4-(2-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-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1246099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).