ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate

C19H22FNS — CID 67173032

IUPACethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate
SMILESCCS/C(=N\c1c(C)ccc(CC)c1C)c1ccc(F)cc1
InChIInChI=1S/C19H22FNS/c1-5-15-8-7-13(3)18(14(15)4)21-19(22-6-2)16-9-11-17(20)12-10-16/h7-12H,5-6H2,1-4H3/b21-19-
InChIKeySXRNHOBIUJPXAH-VZCXRCSSSA-N
MW315.46 g/mol
LogP5.84
Rot. Bonds4

About ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate

ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate (PubChem CID 67173032) has the molecular formula C19H22FNS and a molecular weight of 315.46 g/mol. Its IUPAC name is ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate.

Molecular Properties

Compound Nameethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate
PubChem CID67173032
Molecular FormulaC19H22FNS
Molecular Weight315.46 g/mol
Exact Mass315.15
IUPAC Nameethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate
SMILESCCS/C(=N\c1c(C)ccc(CC)c1C)c1ccc(F)cc1
InChIInChI=1S/C19H22FNS/c1-5-15-8-7-13(3)18(14(15)4)21-19(22-6-2)16-9-11-17(20)12-10-16/h7-12H,5-6H2,1-4H3/b21-19-
InChIKeySXRNHOBIUJPXAH-VZCXRCSSSA-N
XLogP5.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.84
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 N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
The IUPAC name of ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate (CID 67173032) is ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate.
What is the SMILES notation for ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
The canonical SMILES for ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate is CCS/C(=N\c1c(C)ccc(CC)c1C)c1ccc(F)cc1.
What is the InChIKey of ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
The InChIKey is SXRNHOBIUJPXAH-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H22FNS/c1-5-15-8-7-13(3)18(14(15)4)21-19(22-6-2)16-9-11-17(20)12-10-16/h7-12H,5-6H2,1-4H3/b21-19-.
What are the key properties of ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate?
ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate has a molecular weight of 315.46 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-ethyl-2,6-dimethylphenyl)-4-fluorobenzenecarboximidothioate is sourced from PubChem (CID 67173032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).