phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate

C25H18FNS3 — CID 67544782

IUPACphenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate
SMILESFc1ccc(S/C=C(C(=N\c2ccccc2)/Sc2ccccc2)\c2cccs2)cc1
InChIInChI=1S/C25H18FNS3/c26-19-13-15-21(16-14-19)29-18-23(24-12-7-17-28-24)25(27-20-8-3-1-4-9-20)30-22-10-5-2-6-11-22/h1-18H/b23-18+,27-25+
InChIKeyYBZMUKAQSDXXNL-HBXLOJPPSA-N
MW447.63 g/mol
LogP8.54
Rot. Bonds6

About phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate

phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate (PubChem CID 67544782) has the molecular formula C25H18FNS3 and a molecular weight of 447.63 g/mol. Its IUPAC name is phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate
PubChem CID67544782
Molecular FormulaC25H18FNS3
Molecular Weight447.63 g/mol
Exact Mass447.06
IUPAC Namephenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate
SMILESFc1ccc(S/C=C(C(=N\c2ccccc2)/Sc2ccccc2)\c2cccs2)cc1
InChIInChI=1S/C25H18FNS3/c26-19-13-15-21(16-14-19)29-18-23(24-12-7-17-28-24)25(27-20-8-3-1-4-9-20)30-22-10-5-2-6-11-22/h1-18H/b23-18+,27-25+
InChIKeyYBZMUKAQSDXXNL-HBXLOJPPSA-N
XLogP8.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate?
The IUPAC name of phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate (CID 67544782) is phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate.
What is the SMILES notation for phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate?
The canonical SMILES for phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate is Fc1ccc(S/C=C(C(=N\c2ccccc2)/Sc2ccccc2)\c2cccs2)cc1.
What is the InChIKey of phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate?
The InChIKey is YBZMUKAQSDXXNL-HBXLOJPPSA-N. The full InChI is InChI=1S/C25H18FNS3/c26-19-13-15-21(16-14-19)29-18-23(24-12-7-17-28-24)25(27-20-8-3-1-4-9-20)30-22-10-5-2-6-11-22/h1-18H/b23-18+,27-25+.
What are the key properties of phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate?
phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate has a molecular weight of 447.63 g/mol, XLogP of 8.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-3-(4-fluorophenyl)sulfanyl-N-phenyl-2-thiophen-2-ylprop-2-enimidothioate is sourced from PubChem (CID 67544782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).