2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide

C8H15F2N3O2S2 — CID 63626102

IUPAC2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H15F2N3O2S2/c9-8(10)17(14,15)12-6-1-3-13(4-2-6)5-7(11)16/h6,8,12H,1-5H2,(H2,11,16)
InChIKeyVECYFQHKXXHBQI-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.12
Rot. Bonds5

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

2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide (PubChem CID 63626102) has the molecular formula C8H15F2N3O2S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide
PubChem CID63626102
Molecular FormulaC8H15F2N3O2S2
Molecular Weight287.36 g/mol
Exact Mass287.06
IUPAC Name2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCC(NS(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H15F2N3O2S2/c9-8(10)17(14,15)12-6-1-3-13(4-2-6)5-7(11)16/h6,8,12H,1-5H2,(H2,11,16)
InChIKeyVECYFQHKXXHBQI-UHFFFAOYSA-N
XLogP-0.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.12
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-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide (CID 63626102) is 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide is NC(=S)CN1CCC(NS(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide?
The InChIKey is VECYFQHKXXHBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2N3O2S2/c9-8(10)17(14,15)12-6-1-3-13(4-2-6)5-7(11)16/h6,8,12H,1-5H2,(H2,11,16).
What are the key properties of 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide?
2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide has a molecular weight of 287.36 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]ethanethioamide is sourced from PubChem (CID 63626102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).