3-[(3-fluorophenyl)sulfonylamino]propanethioamide

C9H11FN2O2S2 — CID 62666138

IUPAC3-[(3-fluorophenyl)sulfonylamino]propanethioamide
SMILESNC(=S)CCNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C9H11FN2O2S2/c10-7-2-1-3-8(6-7)16(13,14)12-5-4-9(11)15/h1-3,6,12H,4-5H2,(H2,11,15)
InChIKeyAHMJYJJJGIFZIA-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.78
Rot. Bonds5

About 3-[(3-fluorophenyl)sulfonylamino]propanethioamide

3-[(3-fluorophenyl)sulfonylamino]propanethioamide (PubChem CID 62666138) has the molecular formula C9H11FN2O2S2 and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylamino]propanethioamide
PubChem CID62666138
Molecular FormulaC9H11FN2O2S2
Molecular Weight262.33 g/mol
Exact Mass262.02
IUPAC Name3-[(3-fluorophenyl)sulfonylamino]propanethioamide
SMILESNC(=S)CCNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C9H11FN2O2S2/c10-7-2-1-3-8(6-7)16(13,14)12-5-4-9(11)15/h1-3,6,12H,4-5H2,(H2,11,15)
InChIKeyAHMJYJJJGIFZIA-UHFFFAOYSA-N
XLogP0.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.78
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-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
3-fluoro-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 18097170
N-[2-(2-aminoethoxy)ethyl]-3-fluorobenzenesulfonamide
CID 55243530
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-(2-ethoxyethyl)-3-fluorobenzenesulfonamide
CID 47304916
3-(benzenesulfonamido)-N-(3-fluorophenyl)propanamide
CID 9412312
3-[(3-bromophenyl)sulfonylamino]-N-(3-fluorophenyl)propanamide
CID 9412446
N-(2,2-difluoro-3-hydroxypropyl)-3-fluorobenzenesulfonamide
CID 104858703
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]propanethioamide?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]propanethioamide (CID 62666138) is 3-[(3-fluorophenyl)sulfonylamino]propanethioamide.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylamino]propanethioamide?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylamino]propanethioamide is NC(=S)CCNS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylamino]propanethioamide?
The InChIKey is AHMJYJJJGIFZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2S2/c10-7-2-1-3-8(6-7)16(13,14)12-5-4-9(11)15/h1-3,6,12H,4-5H2,(H2,11,15).
What are the key properties of 3-[(3-fluorophenyl)sulfonylamino]propanethioamide?
3-[(3-fluorophenyl)sulfonylamino]propanethioamide has a molecular weight of 262.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonylamino]propanethioamide is sourced from PubChem (CID 62666138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).