2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide

C12H16FN3O2S2 — CID 63336604

IUPAC2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H16FN3O2S2/c13-10-1-3-11(4-2-10)20(17,18)16-7-5-15(6-8-16)9-12(14)19/h1-4H,5-9H2,(H2,14,19)
InChIKeyGPFVAEIKAJCGGR-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.42
Rot. Bonds4

About 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide (PubChem CID 63336604) has the molecular formula C12H16FN3O2S2 and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
PubChem CID63336604
Molecular FormulaC12H16FN3O2S2
Molecular Weight317.41 g/mol
Exact Mass317.07
IUPAC Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C12H16FN3O2S2/c13-10-1-3-11(4-2-10)20(17,18)16-7-5-15(6-8-16)9-12(14)19/h1-4H,5-9H2,(H2,14,19)
InChIKeyGPFVAEIKAJCGGR-UHFFFAOYSA-N
XLogP0.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747656
1-(4-fluorophenyl)sulfonylpiperidine-4-carbothioamide
CID 39426242
2-[4-(1H-pyrazol-5-ylsulfonyl)piperazin-1-yl]ethanethioamide
CID 102691203
N-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 6470268
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
N-(2,6-diethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 22200333
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8688461
N-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747486
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812
2-[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-methylacetamide
CID 8688551
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
CID 8688477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide (CID 63336604) is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide?
The InChIKey is GPFVAEIKAJCGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S2/c13-10-1-3-11(4-2-10)20(17,18)16-7-5-15(6-8-16)9-12(14)19/h1-4H,5-9H2,(H2,14,19).
What are the key properties of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide?
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide has a molecular weight of 317.41 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).