5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide

C13H19FN2O2S2 — CID 107327675

IUPAC5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCCCCC(N)=S
InChIInChI=1S/C13H19FN2O2S2/c1-9-7-11(14)8-10(2)13(9)20(17,18)16-6-4-3-5-12(15)19/h7-8,16H,3-6H2,1-2H3,(H2,15,19)
InChIKeySXYOZXTZLWZMTH-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.18
Rot. Bonds7

About 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide

5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide (PubChem CID 107327675) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide.

Molecular Properties

Compound Name5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide
PubChem CID107327675
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCCCCC(N)=S
InChIInChI=1S/C13H19FN2O2S2/c1-9-7-11(14)8-10(2)13(9)20(17,18)16-6-4-3-5-12(15)19/h7-8,16H,3-6H2,1-2H3,(H2,15,19)
InChIKeySXYOZXTZLWZMTH-UHFFFAOYSA-N
XLogP2.18
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2,6-dimethyl-N-octylbenzenesulfonamide
CID 107327354
4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107326821
N-[2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 107326734
N-(3-azidopropyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328410
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 107327415
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]ethanimidamide
CID 107329498
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
CID 107327646
4-fluoro-2,6-dimethyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 120706430
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetic acid
CID 107326194
N-[2-(diethylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326452
N-[2-(dimethylsulfamoyl)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106336296
N'-hydroxy-4-[(2,4,6-trifluorophenyl)sulfonylamino]butanimidamide
CID 76952828

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide?
The IUPAC name of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide (CID 107327675) is 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide.
What is the SMILES notation for 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide?
The canonical SMILES for 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide is Cc1cc(F)cc(C)c1S(=O)(=O)NCCCCC(N)=S.
What is the InChIKey of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide?
The InChIKey is SXYOZXTZLWZMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-9-7-11(14)8-10(2)13(9)20(17,18)16-6-4-3-5-12(15)19/h7-8,16H,3-6H2,1-2H3,(H2,15,19).
What are the key properties of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide?
5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide has a molecular weight of 318.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide is sourced from PubChem (CID 107327675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).