3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione

C22H28N2OS — CID 133064706

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)(C)c1cc(Cn2c(=S)[nH]c3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28N2OS/c1-21(2,3)15-11-14(12-16(19(15)25)22(4,5)6)13-24-18-10-8-7-9-17(18)23-20(24)26/h7-12,25H,13H2,1-6H3,(H,23,26)
InChIKeyWLUDCCOZWRAWRQ-UHFFFAOYSA-N
MW368.55 g/mol
LogP6.05
Rot. Bonds2

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 133064706) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID133064706
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCC(C)(C)c1cc(Cn2c(=S)[nH]c3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H28N2OS/c1-21(2,3)15-11-14(12-16(19(15)25)22(4,5)6)13-24-18-10-8-7-9-17(18)23-20(24)26/h7-12,25H,13H2,1-6H3,(H,23,26)
InChIKeyWLUDCCOZWRAWRQ-UHFFFAOYSA-N
XLogP6.05
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione (CID 133064706) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione is CC(C)(C)c1cc(Cn2c(=S)[nH]c3ccccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is WLUDCCOZWRAWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-21(2,3)15-11-14(12-16(19(15)25)22(4,5)6)13-24-18-10-8-7-9-17(18)23-20(24)26/h7-12,25H,13H2,1-6H3,(H,23,26).
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 368.55 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 133064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).