3-(difluoromethylsulfonylamino)pentanethioamide

C6H12F2N2O2S2 — CID 62652559

IUPAC3-(difluoromethylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O2S2/c1-2-4(3-5(9)13)10-14(11,12)6(7)8/h4,6,10H,2-3H2,1H3,(H2,9,13)
InChIKeyRKNLKCXGXJGWTP-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.58
Rot. Bonds6

About 3-(difluoromethylsulfonylamino)pentanethioamide

3-(difluoromethylsulfonylamino)pentanethioamide (PubChem CID 62652559) has the molecular formula C6H12F2N2O2S2 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)pentanethioamide
PubChem CID62652559
Molecular FormulaC6H12F2N2O2S2
Molecular Weight246.30 g/mol
Exact Mass246.03
IUPAC Name3-(difluoromethylsulfonylamino)pentanethioamide
SMILESCCC(CC(N)=S)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H12F2N2O2S2/c1-2-4(3-5(9)13)10-14(11,12)6(7)8/h4,6,10H,2-3H2,1H3,(H2,9,13)
InChIKeyRKNLKCXGXJGWTP-UHFFFAOYSA-N
XLogP0.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(difluoromethylsulfonylamino)pentanethioamide?
The IUPAC name of 3-(difluoromethylsulfonylamino)pentanethioamide (CID 62652559) is 3-(difluoromethylsulfonylamino)pentanethioamide.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)pentanethioamide?
The canonical SMILES for 3-(difluoromethylsulfonylamino)pentanethioamide is CCC(CC(N)=S)NS(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfonylamino)pentanethioamide?
The InChIKey is RKNLKCXGXJGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O2S2/c1-2-4(3-5(9)13)10-14(11,12)6(7)8/h4,6,10H,2-3H2,1H3,(H2,9,13).
What are the key properties of 3-(difluoromethylsulfonylamino)pentanethioamide?
3-(difluoromethylsulfonylamino)pentanethioamide has a molecular weight of 246.30 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)pentanethioamide is sourced from PubChem (CID 62652559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).