7-ethoxy-3-pentyl-1H-benzimidazole-2-thione

C14H20N2OS — CID 113392980

IUPAC7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
SMILESCCCCCn1c(=S)[nH]c2c(OCC)cccc21
InChIInChI=1S/C14H20N2OS/c1-3-5-6-10-16-11-8-7-9-12(17-4-2)13(11)15-14(16)18/h7-9H,3-6,10H2,1-2H3,(H,15,18)
InChIKeyLUJLVXJGTBZGIV-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.29
Rot. Bonds6

About 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione

7-ethoxy-3-pentyl-1H-benzimidazole-2-thione (PubChem CID 113392980) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
PubChem CID113392980
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
SMILESCCCCCn1c(=S)[nH]c2c(OCC)cccc21
InChIInChI=1S/C14H20N2OS/c1-3-5-6-10-16-11-8-7-9-12(17-4-2)13(11)15-14(16)18/h7-9H,3-6,10H2,1-2H3,(H,15,18)
InChIKeyLUJLVXJGTBZGIV-UHFFFAOYSA-N
XLogP4.29
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
CID 103462820
3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione
CID 104828957
7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
CID 113393003
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106896817
3-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113465801
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione?
The IUPAC name of 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione (CID 113392980) is 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione?
The canonical SMILES for 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione is CCCCCn1c(=S)[nH]c2c(OCC)cccc21.
What is the InChIKey of 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione?
The InChIKey is LUJLVXJGTBZGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-5-6-10-16-11-8-7-9-12(17-4-2)13(11)15-14(16)18/h7-9H,3-6,10H2,1-2H3,(H,15,18).
What are the key properties of 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione?
7-ethoxy-3-pentyl-1H-benzimidazole-2-thione has a molecular weight of 264.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-pentyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 113392980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).