N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide

C21H20FN3O2S2 — CID 2446118

IUPACN-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3O2S2/c22-18-6-8-19(9-7-18)23-21(28)24-11-13-25(14-12-24)29(26,27)20-10-5-16-3-1-2-4-17(16)15-20/h1-10,15H,11-14H2,(H,23,28)
InChIKeyVHBXCJXICHLNIV-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.68
Rot. Bonds3

About N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide

N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide (PubChem CID 2446118) has the molecular formula C21H20FN3O2S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
PubChem CID2446118
Molecular FormulaC21H20FN3O2S2
Molecular Weight429.54 g/mol
Exact Mass429.10
IUPAC NameN-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3O2S2/c22-18-6-8-19(9-7-18)23-21(28)24-11-13-25(14-12-24)29(26,27)20-10-5-16-3-1-2-4-17(16)15-20/h1-10,15H,11-14H2,(H,23,28)
InChIKeyVHBXCJXICHLNIV-UHFFFAOYSA-N
XLogP3.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-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-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide (CID 2446118) is N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
The InChIKey is VHBXCJXICHLNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S2/c22-18-6-8-19(9-7-18)23-21(28)24-11-13-25(14-12-24)29(26,27)20-10-5-16-3-1-2-4-17(16)15-20/h1-10,15H,11-14H2,(H,23,28).
What are the key properties of N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide has a molecular weight of 429.54 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-naphthalen-2-ylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2446118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).