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

C12H17FN2O2S2 — CID 107327661

IUPAC2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)C(C)C(N)=S
InChIInChI=1S/C12H17FN2O2S2/c1-7-5-10(13)6-8(2)11(7)19(16,17)15(4)9(3)12(14)18/h5-6,9H,1-4H3,(H2,14,18)
InChIKeyIRIVHDDTDLCHKP-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.74
Rot. Bonds4

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

2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide (PubChem CID 107327661) has the molecular formula C12H17FN2O2S2 and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide.

Molecular Properties

Compound Name2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
PubChem CID107327661
Molecular FormulaC12H17FN2O2S2
Molecular Weight304.41 g/mol
Exact Mass304.07
IUPAC Name2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)C(C)C(N)=S
InChIInChI=1S/C12H17FN2O2S2/c1-7-5-10(13)6-8(2)11(7)19(16,17)15(4)9(3)12(14)18/h5-6,9H,1-4H3,(H2,14,18)
InChIKeyIRIVHDDTDLCHKP-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 107326361
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
CID 107327646
N-(1-cyclopropylethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326745
(2S)-2-[(3-fluoro-2,4,6-trimethylphenyl)sulfonyl-methylamino]-N,N-dimethylpropanamide
CID 166282127
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107493796
N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107479241
N-cycloheptyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326759
N-butan-2-yl-N-butyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326899
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107329458
3-[ethyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanimidamide
CID 107329497

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
The IUPAC name of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide (CID 107327661) is 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide.
What is the SMILES notation for 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
The canonical SMILES for 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide is Cc1cc(F)cc(C)c1S(=O)(=O)N(C)C(C)C(N)=S.
What is the InChIKey of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
The InChIKey is IRIVHDDTDLCHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S2/c1-7-5-10(13)6-8(2)11(7)19(16,17)15(4)9(3)12(14)18/h5-6,9H,1-4H3,(H2,14,18).
What are the key properties of 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide?
2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide has a molecular weight of 304.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide is sourced from PubChem (CID 107327661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).