3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide

C9H10BrFN2O2S2 — CID 116527556

IUPAC3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide
SMILESNC(=S)CCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H10BrFN2O2S2/c10-6-1-2-8(7(11)5-6)17(14,15)13-4-3-9(12)16/h1-2,5,13H,3-4H2,(H2,12,16)
InChIKeyMQVFVCRGINWWDK-UHFFFAOYSA-N
MW341.23 g/mol
LogP1.54
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide

3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide (PubChem CID 116527556) has the molecular formula C9H10BrFN2O2S2 and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide
PubChem CID116527556
Molecular FormulaC9H10BrFN2O2S2
Molecular Weight341.23 g/mol
Exact Mass339.94
IUPAC Name3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide
SMILESNC(=S)CCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H10BrFN2O2S2/c10-6-1-2-8(7(11)5-6)17(14,15)13-4-3-9(12)16/h1-2,5,13H,3-4H2,(H2,12,16)
InChIKeyMQVFVCRGINWWDK-UHFFFAOYSA-N
XLogP1.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 51.54
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

N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
2-[(4-bromo-2-fluorophenyl)sulfonylamino]ethanesulfonyl chloride
CID 116530088
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-2-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 116528850
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
4-bromo-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 53364689
4-bromo-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 116528761

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide (CID 116527556) is 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide is NC(=S)CCNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide?
The InChIKey is MQVFVCRGINWWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O2S2/c10-6-1-2-8(7(11)5-6)17(14,15)13-4-3-9(12)16/h1-2,5,13H,3-4H2,(H2,12,16).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide?
3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide has a molecular weight of 341.23 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide is sourced from PubChem (CID 116527556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).