[4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate

C22H16F3NS2 — CID 140521472

IUPAC[4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate
SMILESFC(F)(F)c1ccc(S/C(C=CSc2ccccc2)=N/c2ccccc2)cc1
InChIInChI=1S/C22H16F3NS2/c23-22(24,25)17-11-13-20(14-12-17)28-21(26-18-7-3-1-4-8-18)15-16-27-19-9-5-2-6-10-19/h1-16H/b16-15?,26-21+
InChIKeyZTCJBPOKRYSSBA-RKXRUERKSA-N
MW415.51 g/mol
LogP7.83
Rot. Bonds5

About [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate

[4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate (PubChem CID 140521472) has the molecular formula C22H16F3NS2 and a molecular weight of 415.51 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate
PubChem CID140521472
Molecular FormulaC22H16F3NS2
Molecular Weight415.51 g/mol
Exact Mass415.07
IUPAC Name[4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate
SMILESFC(F)(F)c1ccc(S/C(C=CSc2ccccc2)=N/c2ccccc2)cc1
InChIInChI=1S/C22H16F3NS2/c23-22(24,25)17-11-13-20(14-12-17)28-21(26-18-7-3-1-4-8-18)15-16-27-19-9-5-2-6-10-19/h1-16H/b16-15?,26-21+
InChIKeyZTCJBPOKRYSSBA-RKXRUERKSA-N
XLogP7.83
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 ≤ 57.83
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 [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
The IUPAC name of [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate (CID 140521472) is [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate is FC(F)(F)c1ccc(S/C(C=CSc2ccccc2)=N/c2ccccc2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
The InChIKey is ZTCJBPOKRYSSBA-RKXRUERKSA-N. The full InChI is InChI=1S/C22H16F3NS2/c23-22(24,25)17-11-13-20(14-12-17)28-21(26-18-7-3-1-4-8-18)15-16-27-19-9-5-2-6-10-19/h1-16H/b16-15?,26-21+.
What are the key properties of [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
[4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate has a molecular weight of 415.51 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] N-phenyl-3-phenylsulfanylprop-2-enimidothioate is sourced from PubChem (CID 140521472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).