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

C22H16F3NS2 — CID 59498028

IUPACphenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate
SMILESFC(F)(F)/C(=C\C(=N\c1ccccc1)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H16F3NS2/c23-22(24,25)20(27-18-12-6-2-7-13-18)16-21(26-17-10-4-1-5-11-17)28-19-14-8-3-9-15-19/h1-16H/b20-16+,26-21-
InChIKeyVDPYMYIANQHXMA-KRCLIWSJSA-N
MW415.51 g/mol
LogP7.75
Rot. Bonds5

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

phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate (PubChem CID 59498028) has the molecular formula C22H16F3NS2 and a molecular weight of 415.51 g/mol. Its IUPAC name is phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate.

Molecular Properties

Compound Namephenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate
PubChem CID59498028
Molecular FormulaC22H16F3NS2
Molecular Weight415.51 g/mol
Exact Mass415.07
IUPAC Namephenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate
SMILESFC(F)(F)/C(=C\C(=N\c1ccccc1)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H16F3NS2/c23-22(24,25)20(27-18-12-6-2-7-13-18)16-21(26-17-10-4-1-5-11-17)28-19-14-8-3-9-15-19/h1-16H/b20-16+,26-21-
InChIKeyVDPYMYIANQHXMA-KRCLIWSJSA-N
XLogP7.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 57.75
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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Related Compounds

2-N,3-N-diphenyl-1,4-benzodithiine-2,3-diimine
CID 383308
N-(2,3,4,5,6-pentafluorophenyl)-1,1-bis(phenylsulfanyl)methanimine
CID 134917245
(N,S-diphenyl-sulfinimidoyl)-benzene
CID 24972411
cyclopentylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579758
cyclohexylmethyl N-(3-fluorophenyl)-3-phenylsulfanylprop-2-enimidothioate
CID 58579759
(2-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579762
1-cyclohexylethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579765
1-ethyl-2-methylpentyl 3-(4-fluorophenylthio)-N-(phenyl)thioacrylimidate
CID 58579766
cyclohexylmethyl N-(4-fluorophenyl)-3-(4-fluorophenyl)sulfanylprop-2-enimidothioate
CID 58579772
cyclobutylmethyl 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579774
1-ethyl-2-methylbutyl 3-(4-fluorophenylthio)-N-(phenyl)thioacrylimidate
CID 58579775
(3-methylcyclohexyl) 3-(4-fluorophenyl)sulfanyl-N-phenylprop-2-enimidothioate
CID 58579783

Frequently Asked Questions

What is the IUPAC name of phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate?
The IUPAC name of phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate (CID 59498028) is phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate.
What is the SMILES notation for phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate?
The canonical SMILES for phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate is FC(F)(F)/C(=C\C(=N\c1ccccc1)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate?
The InChIKey is VDPYMYIANQHXMA-KRCLIWSJSA-N. The full InChI is InChI=1S/C22H16F3NS2/c23-22(24,25)20(27-18-12-6-2-7-13-18)16-21(26-17-10-4-1-5-11-17)28-19-14-8-3-9-15-19/h1-16H/b20-16+,26-21-.
What are the key properties of phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate?
phenyl (E)-4,4,4-trifluoro-N-phenyl-3-phenylsulfanylbut-2-enimidothioate has a molecular weight of 415.51 g/mol, XLogP of 7.75, 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-phenyl-3-phenylsulfanylbut-2-enimidothioate is sourced from PubChem (CID 59498028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).