2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide

C11H20F3N3O2S2 — CID 83048570

IUPAC2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O2S2/c12-11(13,14)4-1-7-21(18,19)16-9-2-5-17(6-3-9)8-10(15)20/h9,16H,1-8H2,(H2,15,20)
InChIKeyKKJYFCWRHDTGQC-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.00
Rot. Bonds7

About 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide

2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide (PubChem CID 83048570) has the molecular formula C11H20F3N3O2S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide
PubChem CID83048570
Molecular FormulaC11H20F3N3O2S2
Molecular Weight347.43 g/mol
Exact Mass347.09
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(NS(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H20F3N3O2S2/c12-11(13,14)4-1-7-21(18,19)16-9-2-5-17(6-3-9)8-10(15)20/h9,16H,1-8H2,(H2,15,20)
InChIKeyKKJYFCWRHDTGQC-UHFFFAOYSA-N
XLogP1.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.00
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-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide (CID 83048570) is 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide is NC(=S)CN1CCC(NS(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide?
The InChIKey is KKJYFCWRHDTGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2S2/c12-11(13,14)4-1-7-21(18,19)16-9-2-5-17(6-3-9)8-10(15)20/h9,16H,1-8H2,(H2,15,20).
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide?
2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide has a molecular weight of 347.43 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonylamino)piperidin-1-yl]ethanethioamide is sourced from PubChem (CID 83048570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).