2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide

C7H13FN2O2S2 — CID 164648872

IUPAC2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide
SMILESCC(C(N)=S)S(=O)(=O)N1CCC(F)C1
InChIInChI=1S/C7H13FN2O2S2/c1-5(7(9)13)14(11,12)10-3-2-6(8)4-10/h5-6H,2-4H2,1H3,(H2,9,13)
InChIKeyGNIDPFIOYHJFIF-UHFFFAOYSA-N
MW240.32 g/mol
LogP0.03
Rot. Bonds3

About 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide

2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide (PubChem CID 164648872) has the molecular formula C7H13FN2O2S2 and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide
PubChem CID164648872
Molecular FormulaC7H13FN2O2S2
Molecular Weight240.32 g/mol
Exact Mass240.04
IUPAC Name2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide
SMILESCC(C(N)=S)S(=O)(=O)N1CCC(F)C1
InChIInChI=1S/C7H13FN2O2S2/c1-5(7(9)13)14(11,12)10-3-2-6(8)4-10/h5-6H,2-4H2,1H3,(H2,9,13)
InChIKeyGNIDPFIOYHJFIF-UHFFFAOYSA-N
XLogP0.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-Difluoropyrrolidin-1-yl)sulfonylethanamine
CID 131187813
2,4-Difluoropyrrolidine-3-sulfonamide
CID 175428758
N-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-3-sulfonamide
CID 65421140
2-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65566420
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]butanethioamide
CID 65567510
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]propanethioamide
CID 65567511
2-[Propyl(2,2,2-trifluoroethyl)sulfamoyl]ethanethioamide
CID 65567512
2-[Methyl(3,3,3-trifluoropropyl)sulfamoyl]butanethioamide
CID 65598109
2-[(1,1-Dioxo-1,2-thiazolidin-2-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368907
2-[3-(Trifluoromethyl)pyrrolidin-1-yl]sulfonylbutanethioamide
CID 114271843
N-(2,2-difluoroethyl)-N-methylpyrrolidine-3-sulfonamide
CID 116318750
2-(3,3-Difluoropyrrolidin-1-yl)sulfonylethanethioamide
CID 130664274

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide (CID 164648872) is 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide is CC(C(N)=S)S(=O)(=O)N1CCC(F)C1.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide?
The InChIKey is GNIDPFIOYHJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O2S2/c1-5(7(9)13)14(11,12)10-3-2-6(8)4-10/h5-6H,2-4H2,1H3,(H2,9,13).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide?
2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide has a molecular weight of 240.32 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)sulfonylpropanethioamide is sourced from PubChem (CID 164648872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).