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

C37H50N2O2S — CID 88729303

IUPAC1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione
SMILESCC(C)(C)c1cc(Cn2c(=S)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H50N2O2S/c1-34(2,3)25-17-23(18-26(31(25)40)35(4,5)6)21-38-29-15-13-14-16-30(29)39(33(38)42)22-24-19-27(36(7,8)9)32(41)28(20-24)37(10,11)12/h13-20,40-41H,21-22H2,1-12H3
InChIKeyPWZYLGCBAMLIOC-UHFFFAOYSA-N
MW586.89 g/mol
LogP9.87
Rot. Bonds4

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

1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione (PubChem CID 88729303) has the molecular formula C37H50N2O2S and a molecular weight of 586.89 g/mol. Its IUPAC name is 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione
PubChem CID88729303
Molecular FormulaC37H50N2O2S
Molecular Weight586.89 g/mol
Exact Mass586.36
IUPAC Name1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione
SMILESCC(C)(C)c1cc(Cn2c(=S)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc32)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H50N2O2S/c1-34(2,3)25-17-23(18-26(31(25)40)35(4,5)6)21-38-29-15-13-14-16-30(29)39(33(38)42)22-24-19-27(36(7,8)9)32(41)28(20-24)37(10,11)12/h13-20,40-41H,21-22H2,1-12H3
InChIKeyPWZYLGCBAMLIOC-UHFFFAOYSA-N
XLogP9.87
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.89
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione?
The IUPAC name of 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione (CID 88729303) is 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione.
What is the SMILES notation for 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione?
The canonical SMILES for 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione is CC(C)(C)c1cc(Cn2c(=S)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c3ccccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione?
The InChIKey is PWZYLGCBAMLIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O2S/c1-34(2,3)25-17-23(18-26(31(25)40)35(4,5)6)21-38-29-15-13-14-16-30(29)39(33(38)42)22-24-19-27(36(7,8)9)32(41)28(20-24)37(10,11)12/h13-20,40-41H,21-22H2,1-12H3.
What are the key properties of 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione?
1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione has a molecular weight of 586.89 g/mol, XLogP of 9.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzimidazole-2-thione is sourced from PubChem (CID 88729303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).