3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide

C12H17FN2O2S2 — CID 107327646

IUPAC3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)CCC(N)=S
InChIInChI=1S/C12H17FN2O2S2/c1-8-6-10(13)7-9(2)12(8)19(16,17)15(3)5-4-11(14)18/h6-7H,4-5H2,1-3H3,(H2,14,18)
InChIKeyUOFLKCQXKCAFCF-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.74
Rot. Bonds5

About 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide

3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide (PubChem CID 107327646) has the molecular formula C12H17FN2O2S2 and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
PubChem CID107327646
Molecular FormulaC12H17FN2O2S2
Molecular Weight304.41 g/mol
Exact Mass304.07
IUPAC Name3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)CCC(N)=S
InChIInChI=1S/C12H17FN2O2S2/c1-8-6-10(13)7-9(2)12(8)19(16,17)15(3)5-4-11(14)18/h6-7H,4-5H2,1-3H3,(H2,14,18)
InChIKeyUOFLKCQXKCAFCF-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384
2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
CID 107327661
N-(5-chloropentyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107329442
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]pentanethioamide
CID 107327675
N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107329458
3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide
CID 107329497
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
CID 43344046
3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide
CID 43120155
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107493796
4-fluoro-N,2,6-trimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 107326739
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107327564

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
The IUPAC name of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide (CID 107327646) is 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide.
What is the SMILES notation for 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
The canonical SMILES for 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide is Cc1cc(F)cc(C)c1S(=O)(=O)N(C)CCC(N)=S.
What is the InChIKey of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
The InChIKey is UOFLKCQXKCAFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S2/c1-8-6-10(13)7-9(2)12(8)19(16,17)15(3)5-4-11(14)18/h6-7H,4-5H2,1-3H3,(H2,14,18).
What are the key properties of 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide has a molecular weight of 304.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide is sourced from PubChem (CID 107327646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).