[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone

C22H23FN2OS — CID 50743898

IUPAC[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc(C2=NC(C)(C)N(C(=O)c3cccc(F)c3)C2=S)cc1
InChIInChI=1S/C22H23FN2OS/c1-21(2,3)16-11-9-14(10-12-16)18-20(27)25(22(4,5)24-18)19(26)15-7-6-8-17(23)13-15/h6-13H,1-5H3
InChIKeyFTSYLJAWUJFJPG-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.13
Rot. Bonds2

About [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone

[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone (PubChem CID 50743898) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone
PubChem CID50743898
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc(C2=NC(C)(C)N(C(=O)c3cccc(F)c3)C2=S)cc1
InChIInChI=1S/C22H23FN2OS/c1-21(2,3)16-11-9-14(10-12-16)18-20(27)25(22(4,5)24-18)19(26)15-7-6-8-17(23)13-15/h6-13H,1-5H3
InChIKeyFTSYLJAWUJFJPG-UHFFFAOYSA-N
XLogP5.13
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)-[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]methanone
CID 2151657
[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone
CID 50743917
(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(3-fluorophenyl)methanone
CID 1102979
4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
(3-methylphenyl)-[2-(3-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
CID 50743858
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110365289
[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-fluorophenyl)methanone
CID 126100711
1-(4-tert-butylphenyl)-3-(3-fluorophenyl)propan-2-one
CID 63409516
(3-fluorophenyl)-(6-methoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)methanone
CID 997432
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl]-(3-methylphenyl)methanone
CID 50743845
(3-fluorophenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 114962696
N-[(E)-(4-tert-butylphenyl)methylideneamino]-3-fluorobenzamide
CID 6895131

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone (CID 50743898) is [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone is CC(C)(C)c1ccc(C2=NC(C)(C)N(C(=O)c3cccc(F)c3)C2=S)cc1.
What is the InChIKey of [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is FTSYLJAWUJFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2OS/c1-21(2,3)16-11-9-14(10-12-16)18-20(27)25(22(4,5)24-18)19(26)15-7-6-8-17(23)13-15/h6-13H,1-5H3.
What are the key properties of [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone?
[4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 382.50 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)-2,2-dimethyl-5-sulfanylideneimidazol-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 50743898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).