2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione

C33H44N2O2S — CID 162197740

IUPAC2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C26H38O2.C7H6N2S/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;10-7-8-5-3-1-2-4-6(5)9-7/h12-15,18,27-28H,10-11H2,1-9H3;1-4H,(H2,8,9,10)
InChIKeyZRECQWIQILJXKO-UHFFFAOYSA-N
MW532.79 g/mol
LogP9.47
Rot. Bonds4

About 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione

2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione (PubChem CID 162197740) has the molecular formula C33H44N2O2S and a molecular weight of 532.79 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione
PubChem CID162197740
Molecular FormulaC33H44N2O2S
Molecular Weight532.79 g/mol
Exact Mass532.31
IUPAC Name2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione
SMILESCCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.S=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C26H38O2.C7H6N2S/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;10-7-8-5-3-1-2-4-6(5)9-7/h12-15,18,27-28H,10-11H2,1-9H3;1-4H,(H2,8,9,10)
InChIKeyZRECQWIQILJXKO-UHFFFAOYSA-N
XLogP9.47
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 59.47
H-Bond Donors ≤ 54
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 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione (CID 162197740) is 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione is CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.S=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione?
The InChIKey is ZRECQWIQILJXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2.C7H6N2S/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;10-7-8-5-3-1-2-4-6(5)9-7/h12-15,18,27-28H,10-11H2,1-9H3;1-4H,(H2,8,9,10).
What are the key properties of 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione?
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione has a molecular weight of 532.79 g/mol, XLogP of 9.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol;1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 162197740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).