2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide

C9H9F3N2O2S2 — CID 115407199

IUPAC2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C9H9F3N2O2S2/c10-5-2-1-3-6(8(5)9(13)17)18(15,16)14-4-7(11)12/h1-3,7,14H,4H2,(H2,13,17)
InChIKeyDNIZICFBXVVAOE-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.00
Rot. Bonds5

About 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide

2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide (PubChem CID 115407199) has the molecular formula C9H9F3N2O2S2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide
PubChem CID115407199
Molecular FormulaC9H9F3N2O2S2
Molecular Weight298.31 g/mol
Exact Mass298.01
IUPAC Name2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1S(=O)(=O)NCC(F)F
InChIInChI=1S/C9H9F3N2O2S2/c10-5-2-1-3-6(8(5)9(13)17)18(15,16)14-4-7(11)12/h1-3,7,14H,4H2,(H2,13,17)
InChIKeyDNIZICFBXVVAOE-UHFFFAOYSA-N
XLogP1.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.00
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

2-(aminomethyl)-N-(2,2-difluoroethyl)-3-fluorobenzenesulfonamide
CID 115406488
2-(dimethylaminosulfamoyl)-6-fluorobenzenecarbothioamide
CID 83016871
2-fluoro-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399377
2-amino-N-(2,2-difluoroethyl)-6-fluorobenzenesulfonamide
CID 115405345
2-(aminomethyl)-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115406487
methyl 2-fluoro-6-[2-(methylamino)propylsulfamoyl]benzoate
CID 120825283
N-(3-amino-2-hydroxypropyl)-2-fluorobenzenesulfonamide
CID 177376824
N-[(2R)-3-amino-2-hydroxypropyl]-2-fluorobenzenesulfonamide
CID 171714588
2-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 106669519
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
CID 79181214
4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 116528761

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide (CID 115407199) is 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1S(=O)(=O)NCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide?
The InChIKey is DNIZICFBXVVAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S2/c10-5-2-1-3-6(8(5)9(13)17)18(15,16)14-4-7(11)12/h1-3,7,14H,4H2,(H2,13,17).
What are the key properties of 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide?
2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide has a molecular weight of 298.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfamoyl)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 115407199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).