4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

C17H18Cl2N4O2S2 — CID 2956368

IUPAC4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18Cl2N4O2S2/c18-15-6-3-13(11-16(15)19)22-7-9-23(10-8-22)17(26)21-12-1-4-14(5-2-12)27(20,24)25/h1-6,11H,7-10H2,(H,21,26)(H2,20,24,25)
InChIKeyVOSPEVBXYRJKAK-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.16
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide

4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (PubChem CID 2956368) has the molecular formula C17H18Cl2N4O2S2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
PubChem CID2956368
Molecular FormulaC17H18Cl2N4O2S2
Molecular Weight445.40 g/mol
Exact Mass444.02
IUPAC Name4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18Cl2N4O2S2/c18-15-6-3-13(11-16(15)19)22-7-9-23(10-8-22)17(26)21-12-1-4-14(5-2-12)27(20,24)25/h1-6,11H,7-10H2,(H,21,26)(H2,20,24,25)
InChIKeyVOSPEVBXYRJKAK-UHFFFAOYSA-N
XLogP3.16
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.16
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-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1246099
N-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)sulfonyl]-1-piperazinecarbothioamide
CID 2212219
4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 2446123
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2685618
1-(3,4-Dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
CID 5470529
4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 24650532
4-(4-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187425
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187426
1-[2-[4-(4-Chlorophenyl)piperazin-1-yl]ethyl]-3-(4-sulfamoylphenyl)urea
CID 137641290
N-(2-chlorophenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 20180747
4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 997674
N-(3-chlorophenyl)-N'-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}urea
CID 1015636

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide (CID 2956368) is 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is NS(=O)(=O)c1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
The InChIKey is VOSPEVBXYRJKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2S2/c18-15-6-3-13(11-16(15)19)22-7-9-23(10-8-22)17(26)21-12-1-4-14(5-2-12)27(20,24)25/h1-6,11H,7-10H2,(H,21,26)(H2,20,24,25).
What are the key properties of 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide?
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide has a molecular weight of 445.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2956368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).