2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide

C9H17F3N4O2S2 — CID 114808368

IUPAC2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4O2S2/c1-7(8(13)19)15-2-4-16(5-3-15)20(17,18)14-6-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,19)
InChIKeySHUXHUGPKQGGRC-UHFFFAOYSA-N
MW334.39 g/mol
LogP-0.32
Rot. Bonds5

About 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide

2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide (PubChem CID 114808368) has the molecular formula C9H17F3N4O2S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide
PubChem CID114808368
Molecular FormulaC9H17F3N4O2S2
Molecular Weight334.39 g/mol
Exact Mass334.07
IUPAC Name2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N4O2S2/c1-7(8(13)19)15-2-4-16(5-3-15)20(17,18)14-6-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,19)
InChIKeySHUXHUGPKQGGRC-UHFFFAOYSA-N
XLogP-0.32
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide (CID 114808368) is 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide?
The InChIKey is SHUXHUGPKQGGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4O2S2/c1-7(8(13)19)15-2-4-16(5-3-15)20(17,18)14-6-9(10,11)12/h7,14H,2-6H2,1H3,(H2,13,19).
What are the key properties of 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide?
2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide has a molecular weight of 334.39 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 114808368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).