3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

C16H12FN3S — CID 2407457

IUPAC3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
SMILESFc1ccccc1C=Nn1cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C16H12FN3S/c17-14-9-5-4-8-13(14)10-18-20-11-15(19-16(20)21)12-6-2-1-3-7-12/h1-11H,(H,19,21)
InChIKeyXHELTRJXBWYPIM-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.23
Rot. Bonds3

About 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione

3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione (PubChem CID 2407457) has the molecular formula C16H12FN3S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
PubChem CID2407457
Molecular FormulaC16H12FN3S
Molecular Weight297.36 g/mol
Exact Mass297.07
IUPAC Name3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
SMILESFc1ccccc1C=Nn1cc(-c2ccccc2)[nH]c1=S
InChIInChI=1S/C16H12FN3S/c17-14-9-5-4-8-13(14)10-18-20-11-15(19-16(20)21)12-6-2-1-3-7-12/h1-11H,(H,19,21)
InChIKeyXHELTRJXBWYPIM-UHFFFAOYSA-N
XLogP4.23
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione (CID 2407457) is 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is Fc1ccccc1C=Nn1cc(-c2ccccc2)[nH]c1=S.
What is the InChIKey of 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
The InChIKey is XHELTRJXBWYPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3S/c17-14-9-5-4-8-13(14)10-18-20-11-15(19-16(20)21)12-6-2-1-3-7-12/h1-11H,(H,19,21).
What are the key properties of 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione?
3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione has a molecular weight of 297.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 2407457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).