3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one

C17H17FN3OS+ — CID 57142603

IUPAC3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one
SMILESCSC1=[NH+]C(C)(c2ccc(F)cc2)C(=O)N1Nc1ccccc1
InChIInChI=1S/C17H16FN3OS/c1-17(12-8-10-13(18)11-9-12)15(22)21(16(19-17)23-2)20-14-6-4-3-5-7-14/h3-11,20H,1-2H3/p+1
InChIKeySPPGOTBUAJHRHI-UHFFFAOYSA-O
MW330.41 g/mol
LogP1.71
Rot. Bonds3

About 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one

3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one (PubChem CID 57142603) has the molecular formula C17H17FN3OS+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one.

Molecular Properties

Compound Name3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one
PubChem CID57142603
Molecular FormulaC17H17FN3OS+
Molecular Weight330.41 g/mol
Exact Mass330.11
IUPAC Name3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one
SMILESCSC1=[NH+]C(C)(c2ccc(F)cc2)C(=O)N1Nc1ccccc1
InChIInChI=1S/C17H16FN3OS/c1-17(12-8-10-13(18)11-9-12)15(22)21(16(19-17)23-2)20-14-6-4-3-5-7-14/h3-11,20H,1-2H3/p+1
InChIKeySPPGOTBUAJHRHI-UHFFFAOYSA-O
XLogP1.71
TPSA46.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one?
The IUPAC name of 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one (CID 57142603) is 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one.
What is the SMILES notation for 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one?
The canonical SMILES for 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one is CSC1=[NH+]C(C)(c2ccc(F)cc2)C(=O)N1Nc1ccccc1.
What is the InChIKey of 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one?
The InChIKey is SPPGOTBUAJHRHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16FN3OS/c1-17(12-8-10-13(18)11-9-12)15(22)21(16(19-17)23-2)20-14-6-4-3-5-7-14/h3-11,20H,1-2H3/p+1.
What are the key properties of 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one?
3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one has a molecular weight of 330.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-(4-fluorophenyl)-5-methyl-2-methylsulfanylimidazol-1-ium-4-one is sourced from PubChem (CID 57142603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).