phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate

C15H12FNS3 — CID 89186355

IUPACphenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate
SMILES[H]/N=C(/Sc1ccccc1)C(S)=CSc1ccc(F)cc1
InChIInChI=1S/C15H12FNS3/c16-11-6-8-12(9-7-11)19-10-14(18)15(17)20-13-4-2-1-3-5-13/h1-10,17-18H/b14-10?,17-15+
InChIKeyUZGMGKJHOGQHDU-NUGGXULMSA-N
MW321.47 g/mol
LogP5.46
Rot. Bonds4

About phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate

phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate (PubChem CID 89186355) has the molecular formula C15H12FNS3 and a molecular weight of 321.47 g/mol. Its IUPAC name is phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate
PubChem CID89186355
Molecular FormulaC15H12FNS3
Molecular Weight321.47 g/mol
Exact Mass321.01
IUPAC Namephenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate
SMILES[H]/N=C(/Sc1ccccc1)C(S)=CSc1ccc(F)cc1
InChIInChI=1S/C15H12FNS3/c16-11-6-8-12(9-7-11)19-10-14(18)15(17)20-13-4-2-1-3-5-13/h1-10,17-18H/b14-10?,17-15+
InChIKeyUZGMGKJHOGQHDU-NUGGXULMSA-N
XLogP5.46
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate?
The IUPAC name of phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate (CID 89186355) is phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate.
What is the SMILES notation for phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate?
The canonical SMILES for phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate is [H]/N=C(/Sc1ccccc1)C(S)=CSc1ccc(F)cc1.
What is the InChIKey of phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate?
The InChIKey is UZGMGKJHOGQHDU-NUGGXULMSA-N. The full InChI is InChI=1S/C15H12FNS3/c16-11-6-8-12(9-7-11)19-10-14(18)15(17)20-13-4-2-1-3-5-13/h1-10,17-18H/b14-10?,17-15+.
What are the key properties of phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate?
phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate has a molecular weight of 321.47 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-fluorophenyl)sulfanyl-2-sulfanylprop-2-enimidothioate is sourced from PubChem (CID 89186355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).