4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one

C11H6F3N3OS — CID 14926298

IUPAC4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2)=NC1(N=C=S)C(F)(F)F
InChIInChI=1S/C11H6F3N3OS/c12-11(13,14)10(15-6-19)9(18)16-8(17-10)7-4-2-1-3-5-7/h1-5H,(H,16,17,18)
InChIKeyIXZWTYRRSXNMBM-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.92
Rot. Bonds2

About 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one

4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one (PubChem CID 14926298) has the molecular formula C11H6F3N3OS and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one.

Molecular Properties

Compound Name4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one
PubChem CID14926298
Molecular FormulaC11H6F3N3OS
Molecular Weight285.25 g/mol
Exact Mass285.02
IUPAC Name4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one
SMILESO=C1NC(c2ccccc2)=NC1(N=C=S)C(F)(F)F
InChIInChI=1S/C11H6F3N3OS/c12-11(13,14)10(15-6-19)9(18)16-8(17-10)7-4-2-1-3-5-7/h1-5H,(H,16,17,18)
InChIKeyIXZWTYRRSXNMBM-UHFFFAOYSA-N
XLogP1.92
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one?
The IUPAC name of 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one (CID 14926298) is 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one.
What is the SMILES notation for 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one?
The canonical SMILES for 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one is O=C1NC(c2ccccc2)=NC1(N=C=S)C(F)(F)F.
What is the InChIKey of 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one?
The InChIKey is IXZWTYRRSXNMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3OS/c12-11(13,14)10(15-6-19)9(18)16-8(17-10)7-4-2-1-3-5-7/h1-5H,(H,16,17,18).
What are the key properties of 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one?
4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one has a molecular weight of 285.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-2-phenyl-4-(trifluoromethyl)-1H-imidazol-5-one is sourced from PubChem (CID 14926298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).