4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide

C17H16ClF2N3O2S2 — CID 3750928

IUPAC4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2cc(F)ccc2F)CC1
InChIInChI=1S/C17H16ClF2N3O2S2/c18-12-1-4-14(5-2-12)27(24,25)23-9-7-22(8-10-23)17(26)21-16-11-13(19)3-6-15(16)20/h1-6,11H,7-10H2,(H,21,26)
InChIKeySQSNTSYJNXONCM-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.32
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide

4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide (PubChem CID 3750928) has the molecular formula C17H16ClF2N3O2S2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide
PubChem CID3750928
Molecular FormulaC17H16ClF2N3O2S2
Molecular Weight431.92 g/mol
Exact Mass431.03
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2cc(F)ccc2F)CC1
InChIInChI=1S/C17H16ClF2N3O2S2/c18-12-1-4-14(5-2-12)27(24,25)23-9-7-22(8-10-23)17(26)21-16-11-13(19)3-6-15(16)20/h1-6,11H,7-10H2,(H,21,26)
InChIKeySQSNTSYJNXONCM-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)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-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide (CID 3750928) is 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)Nc2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide?
The InChIKey is SQSNTSYJNXONCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O2S2/c18-12-1-4-14(5-2-12)27(24,25)23-9-7-22(8-10-23)17(26)21-16-11-13(19)3-6-15(16)20/h1-6,11H,7-10H2,(H,21,26).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide?
4-(4-chlorophenyl)sulfonyl-N-(2,5-difluorophenyl)piperazine-1-carbothioamide has a molecular weight of 431.92 g/mol, XLogP of 3.32, 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-(2,5-difluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3750928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).