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

C10H19F3N4O2S2 — CID 114808374

IUPAC2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4O2S2/c1-2-8(9(14)20)16-3-5-17(6-4-16)21(18,19)15-7-10(11,12)13/h8,15H,2-7H2,1H3,(H2,14,20)
InChIKeySXRNYESDBLZFOR-UHFFFAOYSA-N
MW348.42 g/mol
LogP0.07
Rot. Bonds6

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

2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide (PubChem CID 114808374) has the molecular formula C10H19F3N4O2S2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide
PubChem CID114808374
Molecular FormulaC10H19F3N4O2S2
Molecular Weight348.42 g/mol
Exact Mass348.09
IUPAC Name2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N4O2S2/c1-2-8(9(14)20)16-3-5-17(6-4-16)21(18,19)15-7-10(11,12)13/h8,15H,2-7H2,1H3,(H2,14,20)
InChIKeySXRNYESDBLZFOR-UHFFFAOYSA-N
XLogP0.07
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.07
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]butanethioamide?
The IUPAC name of 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide (CID 114808374) is 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide is CCC(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]butanethioamide?
The InChIKey is SXRNYESDBLZFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O2S2/c1-2-8(9(14)20)16-3-5-17(6-4-16)21(18,19)15-7-10(11,12)13/h8,15H,2-7H2,1H3,(H2,14,20).
What are the key properties of 2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide?
2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]butanethioamide has a molecular weight of 348.42 g/mol, XLogP of 0.07, 6 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]butanethioamide is sourced from PubChem (CID 114808374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).