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

C23H18F3NS2 — CID 140521567

IUPACbenzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESFC(F)(F)c1ccc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H18F3NS2/c24-23(25,26)19-11-13-21(14-12-19)28-16-15-22(27-20-9-5-2-6-10-20)29-17-18-7-3-1-4-8-18/h1-16H,17H2/b16-15?,27-22-
InChIKeyMCOIFGAMBADHAQ-VKEVCELISA-N
MW429.53 g/mol
LogP7.97
Rot. Bonds6

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

benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (PubChem CID 140521567) has the molecular formula C23H18F3NS2 and a molecular weight of 429.53 g/mol. Its IUPAC name is benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namebenzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
PubChem CID140521567
Molecular FormulaC23H18F3NS2
Molecular Weight429.53 g/mol
Exact Mass429.08
IUPAC Namebenzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate
SMILESFC(F)(F)c1ccc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)cc1
InChIInChI=1S/C23H18F3NS2/c24-23(25,26)19-11-13-21(14-12-19)28-16-15-22(27-20-9-5-2-6-10-20)29-17-18-7-3-1-4-8-18/h1-16H,17H2/b16-15?,27-22-
InChIKeyMCOIFGAMBADHAQ-VKEVCELISA-N
XLogP7.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.53
LogP ≤ 57.97
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'}

Analyze benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The IUPAC name of benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate (CID 140521567) is benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate.
What is the SMILES notation for benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The canonical SMILES for benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is FC(F)(F)c1ccc(SC=C/C(=N/c2ccccc2)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
The InChIKey is MCOIFGAMBADHAQ-VKEVCELISA-N. The full InChI is InChI=1S/C23H18F3NS2/c24-23(25,26)19-11-13-21(14-12-19)28-16-15-22(27-20-9-5-2-6-10-20)29-17-18-7-3-1-4-8-18/h1-16H,17H2/b16-15?,27-22-.
What are the key properties of benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate?
benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate has a molecular weight of 429.53 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-phenyl-3-[4-(trifluoromethyl)phenyl]sulfanylprop-2-enimidothioate is sourced from PubChem (CID 140521567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).