3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione

C22H16N4OS — CID 91266966

IUPAC3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione
SMILESOc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16N4OS/c27-21-20(16-8-6-15(7-9-16)14-4-2-1-3-5-14)26(22(28)25-21)17-10-11-18-19(12-17)24-13-23-18/h1-13,27H,(H,23,24)(H,25,28)
InChIKeyWZXIEMRAJRPAGG-UHFFFAOYSA-N
MW384.46 g/mol
LogP5.45
Rot. Bonds3

About 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione

3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione (PubChem CID 91266966) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione
PubChem CID91266966
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione
SMILESOc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H16N4OS/c27-21-20(16-8-6-15(7-9-16)14-4-2-1-3-5-14)26(22(28)25-21)17-10-11-18-19(12-17)24-13-23-18/h1-13,27H,(H,23,24)(H,25,28)
InChIKeyWZXIEMRAJRPAGG-UHFFFAOYSA-N
XLogP5.45
TPSA69.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione (CID 91266966) is 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione is Oc1[nH]c(=S)n(-c2ccc3nc[nH]c3c2)c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione?
The InChIKey is WZXIEMRAJRPAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4OS/c27-21-20(16-8-6-15(7-9-16)14-4-2-1-3-5-14)26(22(28)25-21)17-10-11-18-19(12-17)24-13-23-18/h1-13,27H,(H,23,24)(H,25,28).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione?
3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione has a molecular weight of 384.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-hydroxy-4-(4-phenylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 91266966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).