phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate

C23H18F3NS2 — CID 59498250

IUPACphenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate
SMILESCc1ccc(/N=C(/C=C(/Sc2ccccc2)C(F)(F)F)Sc2ccccc2)cc1
InChIInChI=1S/C23H18F3NS2/c1-17-12-14-18(15-13-17)27-22(29-20-10-6-3-7-11-20)16-21(23(24,25)26)28-19-8-4-2-5-9-19/h2-16H,1H3/b21-16+,27-22-
InChIKeyNKPQVLYGIGUDAU-UNQQMOHASA-N
MW429.53 g/mol
LogP8.06
Rot. Bonds5

About phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate

phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate (PubChem CID 59498250) has the molecular formula C23H18F3NS2 and a molecular weight of 429.53 g/mol. Its IUPAC name is phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate.

Molecular Properties

Compound Namephenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate
PubChem CID59498250
Molecular FormulaC23H18F3NS2
Molecular Weight429.53 g/mol
Exact Mass429.08
IUPAC Namephenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate
SMILESCc1ccc(/N=C(/C=C(/Sc2ccccc2)C(F)(F)F)Sc2ccccc2)cc1
InChIInChI=1S/C23H18F3NS2/c1-17-12-14-18(15-13-17)27-22(29-20-10-6-3-7-11-20)16-21(23(24,25)26)28-19-8-4-2-5-9-19/h2-16H,1H3/b21-16+,27-22-
InChIKeyNKPQVLYGIGUDAU-UNQQMOHASA-N
XLogP8.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 58.06
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 phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate?
The IUPAC name of phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate (CID 59498250) is phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate.
What is the SMILES notation for phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate?
The canonical SMILES for phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate is Cc1ccc(/N=C(/C=C(/Sc2ccccc2)C(F)(F)F)Sc2ccccc2)cc1.
What is the InChIKey of phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate?
The InChIKey is NKPQVLYGIGUDAU-UNQQMOHASA-N. The full InChI is InChI=1S/C23H18F3NS2/c1-17-12-14-18(15-13-17)27-22(29-20-10-6-3-7-11-20)16-21(23(24,25)26)28-19-8-4-2-5-9-19/h2-16H,1H3/b21-16+,27-22-.
What are the key properties of phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate?
phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate has a molecular weight of 429.53 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enimidothioate is sourced from PubChem (CID 59498250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).