2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide

C12H17FN2O2S2 — CID 61123886

IUPAC2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide
SMILESCCC(CC)(NS(=O)(=O)c1ccccc1F)C(N)=S
InChIInChI=1S/C12H17FN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,15H,3-4H2,1-2H3,(H2,14,18)
InChIKeyXMBOCAPZEGCJHH-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.95
Rot. Bonds6

About 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide

2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide (PubChem CID 61123886) has the molecular formula C12H17FN2O2S2 and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide
PubChem CID61123886
Molecular FormulaC12H17FN2O2S2
Molecular Weight304.41 g/mol
Exact Mass304.07
IUPAC Name2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide
SMILESCCC(CC)(NS(=O)(=O)c1ccccc1F)C(N)=S
InChIInChI=1S/C12H17FN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,15H,3-4H2,1-2H3,(H2,14,18)
InChIKeyXMBOCAPZEGCJHH-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 113431409
2-fluoro-N-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 21078666
2-[(4-chlorophenyl)sulfonylamino]-2-ethylbutanethioamide
CID 61124089
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 114008662
2-[(2-chlorophenyl)sulfonylamino]-2-methylbutanethioamide
CID 61123488
2-ethyl-N'-hydroxy-2-[(2-methylphenyl)sulfonylamino]butanimidamide
CID 77077374
N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103461134
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 115310559
2-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329106
2-(benzenesulfonamido)-2-methylbutanethioamide
CID 61124279
N-(2-cyclopropylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103697710
N-(1-chloro-2-phenylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 105060281

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide?
The IUPAC name of 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide (CID 61123886) is 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide.
What is the SMILES notation for 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide?
The canonical SMILES for 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide is CCC(CC)(NS(=O)(=O)c1ccccc1F)C(N)=S.
What is the InChIKey of 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide?
The InChIKey is XMBOCAPZEGCJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S2/c1-3-12(4-2,11(14)18)15-19(16,17)10-8-6-5-7-9(10)13/h5-8,15H,3-4H2,1-2H3,(H2,14,18).
What are the key properties of 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide?
2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide has a molecular weight of 304.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-fluorophenyl)sulfonylamino]butanethioamide is sourced from PubChem (CID 61123886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).