7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione

C13H16N2OS — CID 113393003

IUPAC7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCCOc1cccc2c1[nH]c(=S)n2C1CC1C
InChIInChI=1S/C13H16N2OS/c1-3-16-11-6-4-5-9-12(11)14-13(17)15(9)10-7-8(10)2/h4-6,8,10H,3,7H2,1-2H3,(H,14,17)
InChIKeyCBDRVKKOONTLGT-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.68
Rot. Bonds3

About 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione

7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione (PubChem CID 113393003) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
PubChem CID113393003
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione
SMILESCCOc1cccc2c1[nH]c(=S)n2C1CC1C
InChIInChI=1S/C13H16N2OS/c1-3-16-11-6-4-5-9-12(11)14-13(17)15(9)10-7-8(10)2/h4-6,8,10H,3,7H2,1-2H3,(H,14,17)
InChIKeyCBDRVKKOONTLGT-UHFFFAOYSA-N
XLogP3.68
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.68
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-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
3-(3,3-dimethylbutan-2-yl)-7-ethoxy-1H-benzimidazole-2-thione
CID 104828957
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106405502
7-ethoxy-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431358
2-[2-(4-ethoxy-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236037
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
3-(2-bicyclo[2.2.1]heptanyl)-7-methyl-1H-benzimidazole-2-thione
CID 114041591
3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
CID 103462820
3-(3-ethylcyclohexyl)-7-fluoro-1H-benzimidazole-2-thione
CID 64742640
4-ethoxy-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-amine
CID 113463958
7-propoxy-3-(pyridazin-3-ylmethyl)-1H-benzimidazole-2-thione
CID 106896817
3-(2-cyclopropylpropan-2-yl)-7-methoxy-1H-benzimidazole-2-thione
CID 114111629

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione (CID 113393003) is 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione is CCOc1cccc2c1[nH]c(=S)n2C1CC1C.
What is the InChIKey of 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione?
The InChIKey is CBDRVKKOONTLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-16-11-6-4-5-9-12(11)14-13(17)15(9)10-7-8(10)2/h4-6,8,10H,3,7H2,1-2H3,(H,14,17).
What are the key properties of 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione?
7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione has a molecular weight of 248.35 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-(2-methylcyclopropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113393003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).