N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine

C13H16FN2S+ — CID 4560284

IUPACN,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine
SMILESCC/N=C1\SC=C(c2ccc(F)cc2)[NH+]1CC
InChIInChI=1S/C13H15FN2S/c1-3-15-13-16(4-2)12(9-17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/p+1/b15-13-
InChIKeyKMFGJMZHTFQAAW-SQFISAMPSA-O
MW251.35 g/mol
LogP2.15
Rot. Bonds3

About N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine

N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine (PubChem CID 4560284) has the molecular formula C13H16FN2S+ and a molecular weight of 251.35 g/mol. Its IUPAC name is N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine.

Molecular Properties

Compound NameN,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine
PubChem CID4560284
Molecular FormulaC13H16FN2S+
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine
SMILESCC/N=C1\SC=C(c2ccc(F)cc2)[NH+]1CC
InChIInChI=1S/C13H15FN2S/c1-3-15-13-16(4-2)12(9-17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/p+1/b15-13-
InChIKeyKMFGJMZHTFQAAW-SQFISAMPSA-O
XLogP2.15
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,5-Dihydro-N-((4-methylphenyl)methyl)-2-thiazolamine
CID 2737945
5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2966629
3-(p-Tolyl)-5,6-dihydroimidazo[2,1-b]thiazole hydrobromide
CID 2859475
N-benzyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383596
N-(4-fluorobenzyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997276
5-methyl-N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2997387
N-(1-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3856622
N-Benzyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2339337
3-Phenyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole hydrobromide
CID 2859051
3-[(2-Fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-imine hydrochloride
CID 16248875
Imidazo(2,1-b)thiazole, 5,6-dihydro-3-phenyl-
CID 197875
3-Benzyl-4-methyl-3H-thiazol-2-ylideneamine
CID 1100270

Frequently Asked Questions

What is the IUPAC name of N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine?
The IUPAC name of N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine (CID 4560284) is N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine.
What is the SMILES notation for N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine?
The canonical SMILES for N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine is CC/N=C1\SC=C(c2ccc(F)cc2)[NH+]1CC.
What is the InChIKey of N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine?
The InChIKey is KMFGJMZHTFQAAW-SQFISAMPSA-O. The full InChI is InChI=1S/C13H15FN2S/c1-3-15-13-16(4-2)12(9-17-13)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3/p+1/b15-13-.
What are the key properties of N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine?
N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine has a molecular weight of 251.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-diethyl-4-(4-fluorophenyl)-3H-1,3-thiazol-3-ium-2-imine is sourced from PubChem (CID 4560284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).