N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

C17H17BrClN3O2S2 — CID 3546714

IUPACN-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H17BrClN3O2S2/c18-13-1-5-15(6-2-13)20-17(25)21-9-11-22(12-10-21)26(23,24)16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,20,25)
InChIKeyFEKXEHCRQYDCIM-UHFFFAOYSA-N
MW474.83 g/mol
LogP3.81
Rot. Bonds3

About N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 3546714) has the molecular formula C17H17BrClN3O2S2 and a molecular weight of 474.83 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID3546714
Molecular FormulaC17H17BrClN3O2S2
Molecular Weight474.83 g/mol
Exact Mass472.96
IUPAC NameN-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H17BrClN3O2S2/c18-13-1-5-15(6-2-13)20-17(25)21-9-11-22(12-10-21)26(23,24)16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,20,25)
InChIKeyFEKXEHCRQYDCIM-UHFFFAOYSA-N
XLogP3.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (CID 3546714) is N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is FEKXEHCRQYDCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN3O2S2/c18-13-1-5-15(6-2-13)20-17(25)21-9-11-22(12-10-21)26(23,24)16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,20,25).
What are the key properties of N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 474.83 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 3546714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).