3-(difluoromethylsulfonylamino)propanethioamide

C4H8F2N2O2S2 — CID 62666525

IUPAC3-(difluoromethylsulfonylamino)propanethioamide
SMILESNC(=S)CCNS(=O)(=O)C(F)F
InChIInChI=1S/C4H8F2N2O2S2/c5-4(6)12(9,10)8-2-1-3(7)11/h4,8H,1-2H2,(H2,7,11)
InChIKeyUAHKOACCGVWNDK-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.20
Rot. Bonds5

About 3-(difluoromethylsulfonylamino)propanethioamide

3-(difluoromethylsulfonylamino)propanethioamide (PubChem CID 62666525) has the molecular formula C4H8F2N2O2S2 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)propanethioamide
PubChem CID62666525
Molecular FormulaC4H8F2N2O2S2
Molecular Weight218.25 g/mol
Exact Mass218.00
IUPAC Name3-(difluoromethylsulfonylamino)propanethioamide
SMILESNC(=S)CCNS(=O)(=O)C(F)F
InChIInChI=1S/C4H8F2N2O2S2/c5-4(6)12(9,10)8-2-1-3(7)11/h4,8H,1-2H2,(H2,7,11)
InChIKeyUAHKOACCGVWNDK-UHFFFAOYSA-N
XLogP-0.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.20
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)propanethioamide?
The IUPAC name of 3-(difluoromethylsulfonylamino)propanethioamide (CID 62666525) is 3-(difluoromethylsulfonylamino)propanethioamide.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)propanethioamide?
The canonical SMILES for 3-(difluoromethylsulfonylamino)propanethioamide is NC(=S)CCNS(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfonylamino)propanethioamide?
The InChIKey is UAHKOACCGVWNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2N2O2S2/c5-4(6)12(9,10)8-2-1-3(7)11/h4,8H,1-2H2,(H2,7,11).
What are the key properties of 3-(difluoromethylsulfonylamino)propanethioamide?
3-(difluoromethylsulfonylamino)propanethioamide has a molecular weight of 218.25 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)propanethioamide is sourced from PubChem (CID 62666525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).