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

C22H25N3O2S — CID 91390223

IUPAC1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione
SMILESCc1c(O)n(-c2ccccc2)c(=S)n1-c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-15-13-23(14-16(2)27-15)18-9-11-20(12-10-18)24-17(3)21(26)25(22(24)28)19-7-5-4-6-8-19/h4-12,15-16,26H,13-14H2,1-3H3/t15-,16+
InChIKeyGGKIVIDACMYQRU-IYBDPMFKSA-N
MW395.53 g/mol
LogP4.63
Rot. Bonds3

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

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione (PubChem CID 91390223) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione.

Molecular Properties

Compound Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione
PubChem CID91390223
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione
SMILESCc1c(O)n(-c2ccccc2)c(=S)n1-c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-15-13-23(14-16(2)27-15)18-9-11-20(12-10-18)24-17(3)21(26)25(22(24)28)19-7-5-4-6-8-19/h4-12,15-16,26H,13-14H2,1-3H3/t15-,16+
InChIKeyGGKIVIDACMYQRU-IYBDPMFKSA-N
XLogP4.63
TPSA42.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.63
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]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione?
The IUPAC name of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione (CID 91390223) is 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione.
What is the SMILES notation for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione?
The canonical SMILES for 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione is Cc1c(O)n(-c2ccccc2)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]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione?
The InChIKey is GGKIVIDACMYQRU-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-13-23(14-16(2)27-15)18-9-11-20(12-10-18)24-17(3)21(26)25(22(24)28)19-7-5-4-6-8-19/h4-12,15-16,26H,13-14H2,1-3H3/t15-,16+.
What are the key properties of 1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione?
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione has a molecular weight of 395.53 g/mol, XLogP of 4.63, 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]-4-hydroxy-5-methyl-3-phenylimidazole-2-thione is sourced from PubChem (CID 91390223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).