4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione

C21H20F3N3O3S — CID 90996576

IUPAC4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione
SMILESCc1c(O)n(-c2cccc(OC(F)(F)F)c2)c(=S)n1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-14-19(28)27(17-3-2-4-18(13-17)30-21(22,23)24)20(31)26(14)16-7-5-15(6-8-16)25-9-11-29-12-10-25/h2-8,13,28H,9-12H2,1H3
InChIKeyUIJHXHXZWKUJMQ-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.75
Rot. Bonds4

About 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione

4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione (PubChem CID 90996576) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione
PubChem CID90996576
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione
SMILESCc1c(O)n(-c2cccc(OC(F)(F)F)c2)c(=S)n1-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20F3N3O3S/c1-14-19(28)27(17-3-2-4-18(13-17)30-21(22,23)24)20(31)26(14)16-7-5-15(6-8-16)25-9-11-29-12-10-25/h2-8,13,28H,9-12H2,1H3
InChIKeyUIJHXHXZWKUJMQ-UHFFFAOYSA-N
XLogP4.75
TPSA51.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione?
The IUPAC name of 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione (CID 90996576) is 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione?
The canonical SMILES for 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione is Cc1c(O)n(-c2cccc(OC(F)(F)F)c2)c(=S)n1-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione?
The InChIKey is UIJHXHXZWKUJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-14-19(28)27(17-3-2-4-18(13-17)30-21(22,23)24)20(31)26(14)16-7-5-15(6-8-16)25-9-11-29-12-10-25/h2-8,13,28H,9-12H2,1H3.
What are the key properties of 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione?
4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione has a molecular weight of 451.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]imidazole-2-thione is sourced from PubChem (CID 90996576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).