5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione

C22H23N3O2S — CID 123604031

IUPAC5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione
SMILESCCc1cc(-c2c(CC)[nH]c(=S)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C22H23N3O2S/c1-4-13-11-16(20(27)12-19(13)26)21-17(5-2)23-22(28)25(21)15-6-7-18-14(10-15)8-9-24(18)3/h6-12,26-27H,4-5H2,1-3H3,(H,23,28)
InChIKeyQDQCITKZPATQJA-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.23
Rot. Bonds4

About 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione

5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione (PubChem CID 123604031) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione
PubChem CID123604031
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione
SMILESCCc1cc(-c2c(CC)[nH]c(=S)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C22H23N3O2S/c1-4-13-11-16(20(27)12-19(13)26)21-17(5-2)23-22(28)25(21)15-6-7-18-14(10-15)8-9-24(18)3/h6-12,26-27H,4-5H2,1-3H3,(H,23,28)
InChIKeyQDQCITKZPATQJA-UHFFFAOYSA-N
XLogP5.23
TPSA66.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(3-ethyl-1-methylindol-5-yl)-1H-imidazole-2-thione
CID 123457897
3-(2,3-dimethyl-1-propylindol-5-yl)-5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
CID 123285399
4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione
CID 123454701
disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
CID 173095749
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile
CID 135955840
3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589403
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1λ3-ioda-2,4-diazacyclopent-5-ene-3-thione
CID 143232512
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
1-methylindole-5,6-diol;hydrobromide
CID 22287706
3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
CID 143412206
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione?
The IUPAC name of 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione (CID 123604031) is 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione?
The canonical SMILES for 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione is CCc1cc(-c2c(CC)[nH]c(=S)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione?
The InChIKey is QDQCITKZPATQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-4-13-11-16(20(27)12-19(13)26)21-17(5-2)23-22(28)25(21)15-6-7-18-14(10-15)8-9-24(18)3/h6-12,26-27H,4-5H2,1-3H3,(H,23,28).
What are the key properties of 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione?
5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione has a molecular weight of 393.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 123604031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).