2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole

C24H32N2S — CID 145489513

IUPAC2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole
SMILESCC(C)(C)CC(c1ccc(CSc2nc3ccccc3[nH]2)cc1)C(C)(C)C
InChIInChI=1S/C24H32N2S/c1-23(2,3)15-19(24(4,5)6)18-13-11-17(12-14-18)16-27-22-25-20-9-7-8-10-21(20)26-22/h7-14,19H,15-16H2,1-6H3,(H,25,26)
InChIKeyRTCOSLFIPPCINL-UHFFFAOYSA-N
MW380.60 g/mol
LogP7.42
Rot. Bonds5

About 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole

2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 145489513) has the molecular formula C24H32N2S and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole
PubChem CID145489513
Molecular FormulaC24H32N2S
Molecular Weight380.60 g/mol
Exact Mass380.23
IUPAC Name2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole
SMILESCC(C)(C)CC(c1ccc(CSc2nc3ccccc3[nH]2)cc1)C(C)(C)C
InChIInChI=1S/C24H32N2S/c1-23(2,3)15-19(24(4,5)6)18-13-11-17(12-14-18)16-27-22-25-20-9-7-8-10-21(20)26-22/h7-14,19H,15-16H2,1-6H3,(H,25,26)
InChIKeyRTCOSLFIPPCINL-UHFFFAOYSA-N
XLogP7.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 112630397
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2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]benzamide
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2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
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2-[(4-benzylsulfanyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 54362469
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
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2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
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CID 42135960

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole (CID 145489513) is 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole is CC(C)(C)CC(c1ccc(CSc2nc3ccccc3[nH]2)cc1)C(C)(C)C.
What is the InChIKey of 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is RTCOSLFIPPCINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2S/c1-23(2,3)15-19(24(4,5)6)18-13-11-17(12-14-18)16-27-22-25-20-9-7-8-10-21(20)26-22/h7-14,19H,15-16H2,1-6H3,(H,25,26).
What are the key properties of 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole?
2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 380.60 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 145489513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).