3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione

C16H24N2OS — CID 103462820

IUPAC3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
SMILESCCCOc1cccc2c1[nH]c(=S)n2CC(C)(C)CC
InChIInChI=1S/C16H24N2OS/c1-5-10-19-13-9-7-8-12-14(13)17-15(20)18(12)11-16(3,4)6-2/h7-9H,5-6,10-11H2,1-4H3,(H,17,20)
InChIKeyBWBJFQDECGSUPK-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.92
Rot. Bonds6

About 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione

3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione (PubChem CID 103462820) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
PubChem CID103462820
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
SMILESCCCOc1cccc2c1[nH]c(=S)n2CC(C)(C)CC
InChIInChI=1S/C16H24N2OS/c1-5-10-19-13-9-7-8-12-14(13)17-15(20)18(12)11-16(3,4)6-2/h7-9H,5-6,10-11H2,1-4H3,(H,17,20)
InChIKeyBWBJFQDECGSUPK-UHFFFAOYSA-N
XLogP4.92
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.92
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

7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106896817
7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
3-benzyl-7-propoxy-1H-benzimidazol-2-one
CID 91806779
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103462818
3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione
CID 104828957
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414256
2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 113392992
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 106374780
4-amino-1-(2,2-dimethylpropyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 145479876

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione (CID 103462820) is 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione is CCCOc1cccc2c1[nH]c(=S)n2CC(C)(C)CC.
What is the InChIKey of 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione?
The InChIKey is BWBJFQDECGSUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-5-10-19-13-9-7-8-12-14(13)17-15(20)18(12)11-16(3,4)6-2/h7-9H,5-6,10-11H2,1-4H3,(H,17,20).
What are the key properties of 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione?
3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione has a molecular weight of 292.45 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 103462820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).