1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione

C22H24FN3O2S — CID 91579920

IUPAC1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione
SMILESCc1c(O)n(-c2cccc(F)c2)c(=S)n1-c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H24FN3O2S/c1-14-12-24(13-15(2)28-14)18-7-9-19(10-8-18)25-16(3)21(27)26(22(25)29)20-6-4-5-17(23)11-20/h4-11,14-15,27H,12-13H2,1-3H3/t14-,15+
InChIKeyZFIPWZDIZBQGIY-GASCZTMLSA-N
MW413.52 g/mol
LogP4.76
Rot. Bonds3

About 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione (PubChem CID 91579920) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione.

Molecular Properties

Compound Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione
PubChem CID91579920
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione
SMILESCc1c(O)n(-c2cccc(F)c2)c(=S)n1-c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H24FN3O2S/c1-14-12-24(13-15(2)28-14)18-7-9-19(10-8-18)25-16(3)21(27)26(22(25)29)20-6-4-5-17(23)11-20/h4-11,14-15,27H,12-13H2,1-3H3/t14-,15+
InChIKeyZFIPWZDIZBQGIY-GASCZTMLSA-N
XLogP4.76
TPSA42.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione?
The IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione (CID 91579920) is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione.
What is the SMILES notation for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione?
The canonical SMILES for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione is Cc1c(O)n(-c2cccc(F)c2)c(=S)n1-c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione?
The InChIKey is ZFIPWZDIZBQGIY-GASCZTMLSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-14-12-24(13-15(2)28-14)18-7-9-19(10-8-18)25-16(3)21(27)26(22(25)29)20-6-4-5-17(23)11-20/h4-11,14-15,27H,12-13H2,1-3H3/t14-,15+.
What are the key properties of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione?
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione has a molecular weight of 413.52 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(3-fluorophenyl)-4-hydroxy-5-methylimidazole-2-thione is sourced from PubChem (CID 91579920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).