phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate

C22H18FNS3 — CID 59498156

IUPACphenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate
SMILESCSC(=CSc1ccc(F)cc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H18FNS3/c1-25-21(16-26-19-14-12-17(23)13-15-19)22(24-18-8-4-2-5-9-18)27-20-10-6-3-7-11-20/h2-16H,1H3/b21-16?,24-22+
InChIKeyUPAZJWGEZBVMPY-PJQDLAAZSA-N
MW411.59 g/mol
LogP7.64
Rot. Bonds6

About phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate

phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate (PubChem CID 59498156) has the molecular formula C22H18FNS3 and a molecular weight of 411.59 g/mol. Its IUPAC name is phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate.

Molecular Properties

Compound Namephenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate
PubChem CID59498156
Molecular FormulaC22H18FNS3
Molecular Weight411.59 g/mol
Exact Mass411.06
IUPAC Namephenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate
SMILESCSC(=CSc1ccc(F)cc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C22H18FNS3/c1-25-21(16-26-19-14-12-17(23)13-15-19)22(24-18-8-4-2-5-9-18)27-20-10-6-3-7-11-20/h2-16H,1H3/b21-16?,24-22+
InChIKeyUPAZJWGEZBVMPY-PJQDLAAZSA-N
XLogP7.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.64
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 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate?
The IUPAC name of phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate (CID 59498156) is phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate.
What is the SMILES notation for phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate?
The canonical SMILES for phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate is CSC(=CSc1ccc(F)cc1)/C(=N\c1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate?
The InChIKey is UPAZJWGEZBVMPY-PJQDLAAZSA-N. The full InChI is InChI=1S/C22H18FNS3/c1-25-21(16-26-19-14-12-17(23)13-15-19)22(24-18-8-4-2-5-9-18)27-20-10-6-3-7-11-20/h2-16H,1H3/b21-16?,24-22+.
What are the key properties of phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate?
phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate has a molecular weight of 411.59 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-fluorophenyl)sulfanyl-2-methylsulfanyl-N-phenylprop-2-enimidothioate is sourced from PubChem (CID 59498156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).