[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium

C14H21FN2OS — CID 155692415

IUPAC[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
SMILESCCC(C(=O)Nc1c(C)cc(F)cc1C)[N+](C)(C)[S-]
InChIInChI=1S/C14H21FN2OS/c1-6-12(17(4,5)19)14(18)16-13-9(2)7-11(15)8-10(13)3/h7-8,12H,6H2,1-5H3,(H,16,18)
InChIKeyIUVBPTWMIBVXSO-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.70
Rot. Bonds4

About [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium

[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium (PubChem CID 155692415) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium.

Molecular Properties

Compound Name[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
PubChem CID155692415
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
SMILESCCC(C(=O)Nc1c(C)cc(F)cc1C)[N+](C)(C)[S-]
InChIInChI=1S/C14H21FN2OS/c1-6-12(17(4,5)19)14(18)16-13-9(2)7-11(15)8-10(13)3/h7-8,12H,6H2,1-5H3,(H,16,18)
InChIKeyIUVBPTWMIBVXSO-UHFFFAOYSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-ethoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium
CID 155692829
[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium
CID 155692450
N-(4-fluoro-2,6-dimethylphenyl)propanamide;yttrium
CID 159722509
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
CID 155693361
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2,3-dipropyloctanamide;methanamine
CID 155693316
[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylazanium
CID 155693036
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
ethyl-[1-[(4-fluoro-2,6-dimethylphenyl)carbamoyl]cyclopropyl]-dimethylphosphanium;yttrium
CID 159651489
diethyl-[1-(2-methoxycarbonyl-4,6-dimethylanilino)-1-oxobutan-2-yl]-methylazanium
CID 155693040
methyl 2-[2-(dimethylamino)butanoylamino]-5-fluoro-3-methylbenzoate
CID 155692975
triethyl-[1-(4-methoxy-2,6-dimethylanilino)-1-oxopentan-2-yl]azanium
CID 160866649

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
The IUPAC name of [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium (CID 155692415) is [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium.
What is the SMILES notation for [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
The canonical SMILES for [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium is CCC(C(=O)Nc1c(C)cc(F)cc1C)[N+](C)(C)[S-].
What is the InChIKey of [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
The InChIKey is IUVBPTWMIBVXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-6-12(17(4,5)19)14(18)16-13-9(2)7-11(15)8-10(13)3/h7-8,12H,6H2,1-5H3,(H,16,18).
What are the key properties of [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium?
[1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium has a molecular weight of 284.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2,6-dimethylanilino)-1-oxobutan-2-yl]-dimethyl-sulfidoazanium is sourced from PubChem (CID 155692415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).