4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide

C17H17ClFN3O2S2 — CID 2446123

IUPAC4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-13-5-7-14(8-6-13)26(23,24)22-11-9-21(10-12-22)17(25)20-16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,25)
InChIKeyIZIZTSDEHGHERQ-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.18
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide

4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 2446123) has the molecular formula C17H17ClFN3O2S2 and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID2446123
Molecular FormulaC17H17ClFN3O2S2
Molecular Weight413.93 g/mol
Exact Mass413.04
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-13-5-7-14(8-6-13)26(23,24)22-11-9-21(10-12-22)17(25)20-16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,25)
InChIKeyIZIZTSDEHGHERQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide (CID 2446123) is 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2ccccc2F)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is IZIZTSDEHGHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S2/c18-13-5-7-14(8-6-13)26(23,24)22-11-9-21(10-12-22)17(25)20-16-4-2-1-3-15(16)19/h1-8H,9-12H2,(H,20,25).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
4-(4-chlorophenyl)sulfonyl-N-(2-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-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2446123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).