6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione

C16H24N2OS — CID 102906738

IUPAC6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2CC(C(C)C)C(C)C
InChIInChI=1S/C16H24N2OS/c1-10(2)13(11(3)4)9-18-15-7-6-12(19-5)8-14(15)17-16(18)20/h6-8,10-11,13H,9H2,1-5H3,(H,17,20)
InChIKeyJYTQKIQUKZKOMU-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.64
Rot. Bonds5

About 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione

6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione (PubChem CID 102906738) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
PubChem CID102906738
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2CC(C(C)C)C(C)C
InChIInChI=1S/C16H24N2OS/c1-10(2)13(11(3)4)9-18-15-7-6-12(19-5)8-14(15)17-16(18)20/h6-8,10-11,13H,9H2,1-5H3,(H,17,20)
InChIKeyJYTQKIQUKZKOMU-UHFFFAOYSA-N
XLogP4.64
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione
CID 113466679
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008809
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501794
6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 106389027
6-methoxy-3-(4-methylpiperazin-1-yl)-1H-benzimidazole-2-thione
CID 83019275

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione (CID 102906738) is 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2CC(C(C)C)C(C)C.
What is the InChIKey of 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
The InChIKey is JYTQKIQUKZKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-10(2)13(11(3)4)9-18-15-7-6-12(19-5)8-14(15)17-16(18)20/h6-8,10-11,13H,9H2,1-5H3,(H,17,20).
What are the key properties of 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione?
6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione has a molecular weight of 292.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 102906738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).