4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione

C22H23N3O2S — CID 123454701

IUPAC4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(-c2ccc3[nH]ccc3c2)c1-c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C22H23N3O2S/c1-4-17-21(16-10-15(12(2)3)19(26)11-20(16)27)25(22(28)24-17)14-5-6-18-13(9-14)7-8-23-18/h5-12,23,26-27H,4H2,1-3H3,(H,24,28)
InChIKeyYWMVEXHHJZYGJB-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.78
Rot. Bonds4

About 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione

4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione (PubChem CID 123454701) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione
PubChem CID123454701
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(-c2ccc3[nH]ccc3c2)c1-c1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C22H23N3O2S/c1-4-17-21(16-10-15(12(2)3)19(26)11-20(16)27)25(22(28)24-17)14-5-6-18-13(9-14)7-8-23-18/h5-12,23,26-27H,4H2,1-3H3,(H,24,28)
InChIKeyYWMVEXHHJZYGJB-UHFFFAOYSA-N
XLogP5.78
TPSA76.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione (CID 123454701) is 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione is CCc1[nH]c(=S)n(-c2ccc3[nH]ccc3c2)c1-c1cc(C(C)C)c(O)cc1O.
What is the InChIKey of 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione?
The InChIKey is YWMVEXHHJZYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-4-17-21(16-10-15(12(2)3)19(26)11-20(16)27)25(22(28)24-17)14-5-6-18-13(9-14)7-8-23-18/h5-12,23,26-27H,4H2,1-3H3,(H,24,28).
What are the key properties of 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione?
4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione has a molecular weight of 393.51 g/mol, XLogP of 5.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-ethyl-3-(1H-indol-5-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 123454701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).