4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione

C13H14N4OS — CID 106419436

IUPAC4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1noc(CCn2c(=S)[nH]c3cccc(C)c32)n1
InChIInChI=1S/C13H14N4OS/c1-8-4-3-5-10-12(8)17(13(19)15-10)7-6-11-14-9(2)16-18-11/h3-5H,6-7H2,1-2H3,(H,15,19)
InChIKeyLITMEHMOZXQUSI-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.94
Rot. Bonds3

About 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione

4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419436) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419436
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1noc(CCn2c(=S)[nH]c3cccc(C)c32)n1
InChIInChI=1S/C13H14N4OS/c1-8-4-3-5-10-12(8)17(13(19)15-10)7-6-11-14-9(2)16-18-11/h3-5H,6-7H2,1-2H3,(H,15,19)
InChIKeyLITMEHMOZXQUSI-UHFFFAOYSA-N
XLogP2.94
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419432
6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419458
4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551591
4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106105635
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419471
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
CID 115551886
4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione
CID 115551687
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551790
4-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 115551850

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419436) is 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is Cc1noc(CCn2c(=S)[nH]c3cccc(C)c32)n1.
What is the InChIKey of 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is LITMEHMOZXQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-4-3-5-10-12(8)17(13(19)15-10)7-6-11-14-9(2)16-18-11/h3-5H,6-7H2,1-2H3,(H,15,19).
What are the key properties of 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 274.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).