ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate

C17H18FNS — CID 58240249

IUPACethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate
SMILESCCS/C(=N\c1c(C)cccc1C)c1ccc(F)cc1
InChIInChI=1S/C17H18FNS/c1-4-20-17(14-8-10-15(18)11-9-14)19-16-12(2)6-5-7-13(16)3/h5-11H,4H2,1-3H3/b19-17-
InChIKeySNAJOCHOOCVXOW-ZPHPHTNESA-N
MW287.40 g/mol
LogP5.27
Rot. Bonds3

About ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate

ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate (PubChem CID 58240249) has the molecular formula C17H18FNS and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Nameethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate
PubChem CID58240249
Molecular FormulaC17H18FNS
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC Nameethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate
SMILESCCS/C(=N\c1c(C)cccc1C)c1ccc(F)cc1
InChIInChI=1S/C17H18FNS/c1-4-20-17(14-8-10-15(18)11-9-14)19-16-12(2)6-5-7-13(16)3/h5-11H,4H2,1-3H3/b19-17-
InChIKeySNAJOCHOOCVXOW-ZPHPHTNESA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468791
methyl N-phenylbenzenecarboximidothioate
CID 817841
N-(2,6-diethylphenyl)-1-(2-fluorophenyl)methanimine
CID 91585635
2-N,3-N-bis[2,4-dimethyl-6-(trifluoromethyl)phenyl]-1,4-dithiane-2,3-diimine
CID 20751852
7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
CID 56993225
ethyl N-phenyl-4-fluorobenzenecarboximidothioate
CID 58426406
ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate
CID 67173032
2-methylpropyl 3-[(4-fluorophenyl)methylsulfanyl]-N-(4-methylphenyl)prop-2-enimidothioate
CID 69127866
benzyl 3-(4-fluorobenzylthio)-N-phenyl-thioacrylimidate
CID 86617333
cyclohexyl 5-fluoro-N-methyl-2-(methylideneamino)benzenecarboximidothioate
CID 138554758
3-(3-fluorophenyl)sulfanyl-1-(3-methylphenyl)-N-phenylprop-2-en-1-imine
CID 140137164
3-(2-fluorophenyl)sulfanyl-1-(3-methylphenyl)-N-phenylprop-2-en-1-imine
CID 140137248

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
The IUPAC name of ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate (CID 58240249) is ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate.
What is the SMILES notation for ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
The canonical SMILES for ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate is CCS/C(=N\c1c(C)cccc1C)c1ccc(F)cc1.
What is the InChIKey of ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
The InChIKey is SNAJOCHOOCVXOW-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H18FNS/c1-4-20-17(14-8-10-15(18)11-9-14)19-16-12(2)6-5-7-13(16)3/h5-11H,4H2,1-3H3/b19-17-.
What are the key properties of ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate has a molecular weight of 287.40 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate is sourced from PubChem (CID 58240249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).