phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate

C27H21NS3 — CID 67543051

IUPACphenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate
SMILESC(Sc1ccccc1)=C(Sc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H21NS3/c1-5-13-22(14-6-1)28-27(31-25-19-11-4-12-20-25)26(30-24-17-9-3-10-18-24)21-29-23-15-7-2-8-16-23/h1-21H/b26-21?,28-27+
InChIKeyFQXUQXFKARJVPE-WOJNGRSISA-N
MW455.67 g/mol
LogP8.93
Rot. Bonds7

About phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate

phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate (PubChem CID 67543051) has the molecular formula C27H21NS3 and a molecular weight of 455.67 g/mol. Its IUPAC name is phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate.

Molecular Properties

Compound Namephenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate
PubChem CID67543051
Molecular FormulaC27H21NS3
Molecular Weight455.67 g/mol
Exact Mass455.08
IUPAC Namephenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate
SMILESC(Sc1ccccc1)=C(Sc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H21NS3/c1-5-13-22(14-6-1)28-27(31-25-19-11-4-12-20-25)26(30-24-17-9-3-10-18-24)21-29-23-15-7-2-8-16-23/h1-21H/b26-21?,28-27+
InChIKeyFQXUQXFKARJVPE-WOJNGRSISA-N
XLogP8.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 58.93
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 N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate?
The IUPAC name of phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate (CID 67543051) is phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate.
What is the SMILES notation for phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate?
The canonical SMILES for phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate is C(Sc1ccccc1)=C(Sc1ccccc1)/C(=N\c1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate?
The InChIKey is FQXUQXFKARJVPE-WOJNGRSISA-N. The full InChI is InChI=1S/C27H21NS3/c1-5-13-22(14-6-1)28-27(31-25-19-11-4-12-20-25)26(30-24-17-9-3-10-18-24)21-29-23-15-7-2-8-16-23/h1-21H/b26-21?,28-27+.
What are the key properties of phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate?
phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate has a molecular weight of 455.67 g/mol, XLogP of 8.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-phenyl-2,3-bis(phenylsulfanyl)prop-2-enimidothioate is sourced from PubChem (CID 67543051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).