4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide

C17H17ClFN3O2S2 — CID 8743613

IUPAC4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-15-12-13(6-7-16(15)19)20-17(25)21-8-10-22(11-9-21)26(23,24)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,20,25)
InChIKeyYPHAGPSWTIEOMQ-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.18
Rot. Bonds3

About 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide

4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 8743613) has the molecular formula C17H17ClFN3O2S2 and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide
PubChem CID8743613
Molecular FormulaC17H17ClFN3O2S2
Molecular Weight413.93 g/mol
Exact Mass413.04
IUPAC Name4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-15-12-13(6-7-16(15)19)20-17(25)21-8-10-22(11-9-21)26(23,24)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,20,25)
InChIKeyYPHAGPSWTIEOMQ-UHFFFAOYSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-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 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide (CID 8743613) is 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccccc1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is YPHAGPSWTIEOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S2/c18-15-12-13(6-7-16(15)19)20-17(25)21-8-10-22(11-9-21)26(23,24)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,20,25).
What are the key properties of 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide?
4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 413.93 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-chloro-4-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8743613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).