benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate

C23H20FNS2 — CID 86617333

IUPACbenzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate
SMILESFc1ccc(CSC=C/C(=N/c2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H20FNS2/c24-21-13-11-20(12-14-21)17-26-16-15-23(25-22-9-5-2-6-10-22)27-18-19-7-3-1-4-8-19/h1-16H,17-18H2/b16-15?,25-23-
InChIKeyFOHMWZOYAITTPF-UFQLYUCZSA-N
MW393.55 g/mol
LogP7.24
Rot. Bonds7

About benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate

benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate (PubChem CID 86617333) has the molecular formula C23H20FNS2 and a molecular weight of 393.55 g/mol. Its IUPAC name is benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namebenzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate
PubChem CID86617333
Molecular FormulaC23H20FNS2
Molecular Weight393.55 g/mol
Exact Mass393.10
IUPAC Namebenzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate
SMILESFc1ccc(CSC=C/C(=N/c2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H20FNS2/c24-21-13-11-20(12-14-21)17-26-16-15-23(25-22-9-5-2-6-10-22)27-18-19-7-3-1-4-8-19/h1-16H,17-18H2/b16-15?,25-23-
InChIKeyFOHMWZOYAITTPF-UFQLYUCZSA-N
XLogP7.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate?
The IUPAC name of benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate (CID 86617333) is benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate.
What is the SMILES notation for benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate?
The canonical SMILES for benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate is Fc1ccc(CSC=C/C(=N/c2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate?
The InChIKey is FOHMWZOYAITTPF-UFQLYUCZSA-N. The full InChI is InChI=1S/C23H20FNS2/c24-21-13-11-20(12-14-21)17-26-16-15-23(25-22-9-5-2-6-10-22)27-18-19-7-3-1-4-8-19/h1-16H,17-18H2/b16-15?,25-23-.
What are the key properties of benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate?
benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate has a molecular weight of 393.55 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 86617333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).