2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide

C12H17FN4O2S2 — CID 63342076

IUPAC2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(S(=O)(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C12H17FN4O2S2/c1-9(12(14)20)16-2-4-17(5-3-16)21(18,19)11-6-10(13)7-15-8-11/h6-9H,2-5H2,1H3,(H2,14,20)
InChIKeyZGPZMAFVURJWBV-UHFFFAOYSA-N
MW332.43 g/mol
LogP0.20
Rot. Bonds4

About 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide

2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide (PubChem CID 63342076) has the molecular formula C12H17FN4O2S2 and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide
PubChem CID63342076
Molecular FormulaC12H17FN4O2S2
Molecular Weight332.43 g/mol
Exact Mass332.08
IUPAC Name2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(S(=O)(=O)c2cncc(F)c2)CC1
InChIInChI=1S/C12H17FN4O2S2/c1-9(12(14)20)16-2-4-17(5-3-16)21(18,19)11-6-10(13)7-15-8-11/h6-9H,2-5H2,1H3,(H2,14,20)
InChIKeyZGPZMAFVURJWBV-UHFFFAOYSA-N
XLogP0.20
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-fluoro-3-pyridinyl)sulfonyl]morpholine
CID 62039673
2-(4-sulfamoylpiperazin-1-yl)propanethioamide
CID 114959183
2-[4-(2-methylpyrazol-3-yl)sulfonylpiperazin-1-yl]propanethioamide
CID 104709938
1-[(5-fluoro-3-pyridinyl)sulfonyl]azetidin-3-amine
CID 63764885
1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-4-carbaldehyde
CID 63844852
2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]acetic acid
CID 62824486
2-[4-(3-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanethioamide
CID 63342077
methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 79032886
1-[1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidin-2-yl]ethanamine
CID 63255090
methyl 1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxylate
CID 78918761
2-[1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidin-4-yl]oxyacetic acid
CID 63876850
3-[(5-fluoro-3-pyridinyl)sulfonyl-methylamino]butanethioamide
CID 55174531

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide (CID 63342076) is 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(S(=O)(=O)c2cncc(F)c2)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide?
The InChIKey is ZGPZMAFVURJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2S2/c1-9(12(14)20)16-2-4-17(5-3-16)21(18,19)11-6-10(13)7-15-8-11/h6-9H,2-5H2,1H3,(H2,14,20).
What are the key properties of 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide?
2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide has a molecular weight of 332.43 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-3-pyridinyl)sulfonyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63342076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).