1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole

C20H26N2S — CID 123168199

IUPAC1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole
SMILESCC1=CC(C)=C(N2C=CN(c3c(C)cc(C)cc3C)C2)S(C)=C1
InChIInChI=1S/C20H26N2S/c1-14-9-16(3)19(17(4)10-14)21-7-8-22(13-21)20-18(5)11-15(2)12-23(20)6/h7-12H,13H2,1-6H3
InChIKeyAGVKREZNLGOYHZ-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.05
Rot. Bonds2

About 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole

1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole (PubChem CID 123168199) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole
PubChem CID123168199
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole
SMILESCC1=CC(C)=C(N2C=CN(c3c(C)cc(C)cc3C)C2)S(C)=C1
InChIInChI=1S/C20H26N2S/c1-14-9-16(3)19(17(4)10-14)21-7-8-22(13-21)20-18(5)11-15(2)12-23(20)6/h7-12H,13H2,1-6H3
InChIKeyAGVKREZNLGOYHZ-UHFFFAOYSA-N
XLogP5.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

silver;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;chlorogold;hexafluoroantimony(1-)
CID 18503829
3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propan-1-ol
CID 5255189
CID 101475276
CID 101475276
2-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-1,3-benzoxazole
CID 23281786
ethane;3-(2,4,6-trimethylphenyl)-1,2-dihydroimidazole
CID 143229850
1-octyl-3-(2,4,6-trimethylphenyl)-2H-imidazole;hydrobromide
CID 173052661
1,3-bis(2,6-dimethylphenyl)-2H-imidazole;silver
CID 175743302
3,5-dimethyl-2-piperidin-1-ylaniline
CID 30029941
1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole
CID 155632461
1-(2,4,6-trimethylphenyl)-2,5-dihydropyrrole
CID 171371589
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-4-one
CID 101485045
3,5-dimethyl-2-pyrrol-1-ylaniline
CID 82405753

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole?
The IUPAC name of 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole (CID 123168199) is 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole is CC1=CC(C)=C(N2C=CN(c3c(C)cc(C)cc3C)C2)S(C)=C1.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole?
The InChIKey is AGVKREZNLGOYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-14-9-16(3)19(17(4)10-14)21-7-8-22(13-21)20-18(5)11-15(2)12-23(20)6/h7-12H,13H2,1-6H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole?
1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole has a molecular weight of 326.51 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)-3-(1,3,5-trimethylthiopyran-2-yl)-2H-imidazole is sourced from PubChem (CID 123168199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).