ethyl 4-fluoro-N-phenylbenzenecarboximidothioate

C15H14FNS — CID 58426406

IUPACethyl 4-fluoro-N-phenylbenzenecarboximidothioate
SMILESCCS/C(=N\c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H14FNS/c1-2-18-15(12-8-10-13(16)11-9-12)17-14-6-4-3-5-7-14/h3-11H,2H2,1H3/b17-15-
InChIKeyDPLQZALLSURGCK-ICFOKQHNSA-N
MW259.35 g/mol
LogP4.66
Rot. Bonds3

About ethyl 4-fluoro-N-phenylbenzenecarboximidothioate

ethyl 4-fluoro-N-phenylbenzenecarboximidothioate (PubChem CID 58426406) has the molecular formula C15H14FNS and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 4-fluoro-N-phenylbenzenecarboximidothioate.

Molecular Properties

Compound Nameethyl 4-fluoro-N-phenylbenzenecarboximidothioate
PubChem CID58426406
Molecular FormulaC15H14FNS
Molecular Weight259.35 g/mol
Exact Mass259.08
IUPAC Nameethyl 4-fluoro-N-phenylbenzenecarboximidothioate
SMILESCCS/C(=N\c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H14FNS/c1-2-18-15(12-8-10-13(16)11-9-12)17-14-6-4-3-5-7-14/h3-11H,2H2,1H3/b17-15-
InChIKeyDPLQZALLSURGCK-ICFOKQHNSA-N
XLogP4.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-N-phenylbenzenecarboximidothioate?
The IUPAC name of ethyl 4-fluoro-N-phenylbenzenecarboximidothioate (CID 58426406) is ethyl 4-fluoro-N-phenylbenzenecarboximidothioate.
What is the SMILES notation for ethyl 4-fluoro-N-phenylbenzenecarboximidothioate?
The canonical SMILES for ethyl 4-fluoro-N-phenylbenzenecarboximidothioate is CCS/C(=N\c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-fluoro-N-phenylbenzenecarboximidothioate?
The InChIKey is DPLQZALLSURGCK-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H14FNS/c1-2-18-15(12-8-10-13(16)11-9-12)17-14-6-4-3-5-7-14/h3-11H,2H2,1H3/b17-15-.
What are the key properties of ethyl 4-fluoro-N-phenylbenzenecarboximidothioate?
ethyl 4-fluoro-N-phenylbenzenecarboximidothioate has a molecular weight of 259.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-N-phenylbenzenecarboximidothioate is sourced from PubChem (CID 58426406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).