(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate

C18H17BF4N4S — CID 22167374

IUPAC(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate
SMILESCSc1n(/N=C/c2ccccc2)cc[n+]1/N=C/c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C18H17N4S.BF4/c1-23-18-21(19-14-16-8-4-2-5-9-16)12-13-22(18)20-15-17-10-6-3-7-11-17;2-1(3,4)5/h2-15H,1H3;/q+1;-1/b19-14+,20-15+;
InChIKeyZSOZLVYSTAJLQL-DEFBRMOASA-N
MW408.23 g/mol
LogP4.56
Rot. Bonds5

About (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate

(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate (PubChem CID 22167374) has the molecular formula C18H17BF4N4S and a molecular weight of 408.23 g/mol. Its IUPAC name is (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate.

Molecular Properties

Compound Name(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate
PubChem CID22167374
Molecular FormulaC18H17BF4N4S
Molecular Weight408.23 g/mol
Exact Mass408.12
IUPAC Name(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate
SMILESCSc1n(/N=C/c2ccccc2)cc[n+]1/N=C/c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C18H17N4S.BF4/c1-23-18-21(19-14-16-8-4-2-5-9-16)12-13-22(18)20-15-17-10-6-3-7-11-17;2-1(3,4)5/h2-15H,1H3;/q+1;-1/b19-14+,20-15+;
InChIKeyZSOZLVYSTAJLQL-DEFBRMOASA-N
XLogP4.56
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate?
The IUPAC name of (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate (CID 22167374) is (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate.
What is the SMILES notation for (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate?
The canonical SMILES for (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate is CSc1n(/N=C/c2ccccc2)cc[n+]1/N=C/c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate?
The InChIKey is ZSOZLVYSTAJLQL-DEFBRMOASA-N. The full InChI is InChI=1S/C18H17N4S.BF4/c1-23-18-21(19-14-16-8-4-2-5-9-16)12-13-22(18)20-15-17-10-6-3-7-11-17;2-1(3,4)5/h2-15H,1H3;/q+1;-1/b19-14+,20-15+;.
What are the key properties of (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate?
(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate has a molecular weight of 408.23 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate is sourced from PubChem (CID 22167374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).