phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate

C21H16FNS2 — CID 67544899

IUPACphenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate
SMILESFC(=CSc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H16FNS2/c22-20(16-24-18-12-6-2-7-13-18)21(23-17-10-4-1-5-11-17)25-19-14-8-3-9-15-19/h1-16H/b20-16?,23-21+
InChIKeyBUSFMFNBMAFFSV-UQXKBXBASA-N
MW365.50 g/mol
LogP7.11
Rot. Bonds5

About phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate

phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate (PubChem CID 67544899) has the molecular formula C21H16FNS2 and a molecular weight of 365.50 g/mol. Its IUPAC name is phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate
PubChem CID67544899
Molecular FormulaC21H16FNS2
Molecular Weight365.50 g/mol
Exact Mass365.07
IUPAC Namephenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate
SMILESFC(=CSc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H16FNS2/c22-20(16-24-18-12-6-2-7-13-18)21(23-17-10-4-1-5-11-17)25-19-14-8-3-9-15-19/h1-16H/b20-16?,23-21+
InChIKeyBUSFMFNBMAFFSV-UQXKBXBASA-N
XLogP7.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 57.11
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 phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
The IUPAC name of phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate (CID 67544899) is phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate.
What is the SMILES notation for phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
The canonical SMILES for phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate is FC(=CSc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
The InChIKey is BUSFMFNBMAFFSV-UQXKBXBASA-N. The full InChI is InChI=1S/C21H16FNS2/c22-20(16-24-18-12-6-2-7-13-18)21(23-17-10-4-1-5-11-17)25-19-14-8-3-9-15-19/h1-16H/b20-16?,23-21+.
What are the key properties of phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate?
phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate has a molecular weight of 365.50 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-fluoro-N-phenyl-3-phenylsulfanylprop-2-enimidothioate is sourced from PubChem (CID 67544899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).