5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide

C16H18FN4OS+ — CID 91457004

IUPAC5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide
SMILESCC(C)C=C(C1=CN=C[N+]1(C)S(N)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C16H18FN4OS/c1-11(2)6-14(12-4-5-13(8-18)15(17)7-12)16-9-20-10-21(16,3)23(19)22/h4-7,9-11H,19H2,1-3H3/q+1
InChIKeyBQNPOYYOSXUICH-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.60
Rot. Bonds4

About 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide

5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide (PubChem CID 91457004) has the molecular formula C16H18FN4OS+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide.

Molecular Properties

Compound Name5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide
PubChem CID91457004
Molecular FormulaC16H18FN4OS+
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Name5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide
SMILESCC(C)C=C(C1=CN=C[N+]1(C)S(N)=O)c1ccc(C#N)c(F)c1
InChIInChI=1S/C16H18FN4OS/c1-11(2)6-14(12-4-5-13(8-18)15(17)7-12)16-9-20-10-21(16,3)23(19)22/h4-7,9-11H,19H2,1-3H3/q+1
InChIKeyBQNPOYYOSXUICH-UHFFFAOYSA-N
XLogP2.60
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide?
The IUPAC name of 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide (CID 91457004) is 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide.
What is the SMILES notation for 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide?
The canonical SMILES for 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide is CC(C)C=C(C1=CN=C[N+]1(C)S(N)=O)c1ccc(C#N)c(F)c1.
What is the InChIKey of 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide?
The InChIKey is BQNPOYYOSXUICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN4OS/c1-11(2)6-14(12-4-5-13(8-18)15(17)7-12)16-9-20-10-21(16,3)23(19)22/h4-7,9-11H,19H2,1-3H3/q+1.
What are the key properties of 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide?
5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide has a molecular weight of 333.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-cyano-3-fluorophenyl)-3-methylbut-1-enyl]-1-methylimidazol-1-ium-1-sulfinamide is sourced from PubChem (CID 91457004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).