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

C17H12F3N3S — CID 2444705

IUPAC5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cccc(C=Nn2cc(-c3ccccc3)[nH]c2=S)c1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)14-8-4-5-12(9-14)10-21-23-11-15(22-16(23)24)13-6-2-1-3-7-13/h1-11H,(H,22,24)
InChIKeyUDZHHKBOQVMASB-UHFFFAOYSA-N
MW347.37 g/mol
LogP5.11
Rot. Bonds3

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

5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione (PubChem CID 2444705) has the molecular formula C17H12F3N3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione
PubChem CID2444705
Molecular FormulaC17H12F3N3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cccc(C=Nn2cc(-c3ccccc3)[nH]c2=S)c1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)14-8-4-5-12(9-14)10-21-23-11-15(22-16(23)24)13-6-2-1-3-7-13/h1-11H,(H,22,24)
InChIKeyUDZHHKBOQVMASB-UHFFFAOYSA-N
XLogP5.11
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.11
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 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione?
The IUPAC name of 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione (CID 2444705) is 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione.
What is the SMILES notation for 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione?
The canonical SMILES for 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione is FC(F)(F)c1cccc(C=Nn2cc(-c3ccccc3)[nH]c2=S)c1.
What is the InChIKey of 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione?
The InChIKey is UDZHHKBOQVMASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3S/c18-17(19,20)14-8-4-5-12(9-14)10-21-23-11-15(22-16(23)24)13-6-2-1-3-7-13/h1-11H,(H,22,24).
What are the key properties of 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione?
5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione has a molecular weight of 347.37 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]-1H-imidazole-2-thione is sourced from PubChem (CID 2444705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).