(4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

C21H22ClFN2OS — CID 4244807

IUPAC(4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H22ClFN2OS/c1-21(2,3)15-9-7-14(8-10-15)19(26)25-12-11-24-20(25)27-13-16-17(22)5-4-6-18(16)23/h4-10H,11-13H2,1-3H3
InChIKeyMXDCVEAFGXFONT-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.52
Rot. Bonds3

About (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone

(4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (PubChem CID 4244807) has the molecular formula C21H22ClFN2OS and a molecular weight of 404.94 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
PubChem CID4244807
Molecular FormulaC21H22ClFN2OS
Molecular Weight404.94 g/mol
Exact Mass404.11
IUPAC Name(4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H22ClFN2OS/c1-21(2,3)15-9-7-14(8-10-15)19(26)25-12-11-24-20(25)27-13-16-17(22)5-4-6-18(16)23/h4-10H,11-13H2,1-3H3
InChIKeyMXDCVEAFGXFONT-UHFFFAOYSA-N
XLogP5.52
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-naphthalen-2-yloxyethanone
CID 3633238
[2-[(2,4-dichlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-fluorophenyl)methanone
CID 4197618
[2-[(4-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3-fluorophenyl)methanone
CID 5236621
1-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 43337746
(2-chloro-6-fluorophenyl)-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5130042
[2-[(3-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(2-fluorophenyl)methanone
CID 4283251
(4-phenylphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4172307
1,3-benzodioxol-5-yl-[2-[(2-chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4685876
2-(4-chlorophenoxy)-1-[2-[(2-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one
CID 4688052
(1R,5R)-3,7-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole
CID 36688554
(3,4-diethoxyphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 5176571
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone (CID 4244807) is (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
The InChIKey is MXDCVEAFGXFONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2OS/c1-21(2,3)15-9-7-14(8-10-15)19(26)25-12-11-24-20(25)27-13-16-17(22)5-4-6-18(16)23/h4-10H,11-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone?
(4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone has a molecular weight of 404.94 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone is sourced from PubChem (CID 4244807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).