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

C13H14N4OS — CID 106419382

IUPAC5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCc3noc(C)n3)c2c1
InChIInChI=1S/C13H14N4OS/c1-8-3-4-10-11(7-8)17(13(19)15-10)6-5-12-14-9(2)18-16-12/h3-4,7H,5-6H2,1-2H3,(H,15,19)
InChIKeyJQSYQTIDHGSULM-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.94
Rot. Bonds3

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

5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419382) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419382
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2[nH]c(=S)n(CCc3noc(C)n3)c2c1
InChIInChI=1S/C13H14N4OS/c1-8-3-4-10-11(7-8)17(13(19)15-10)6-5-12-14-9(2)18-16-12/h3-4,7H,5-6H2,1-2H3,(H,15,19)
InChIKeyJQSYQTIDHGSULM-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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419382) is 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is Cc1ccc2[nH]c(=S)n(CCc3noc(C)n3)c2c1.
What is the InChIKey of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is JQSYQTIDHGSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-3-4-10-11(7-8)17(13(19)15-10)6-5-12-14-9(2)18-16-12/h3-4,7H,5-6H2,1-2H3,(H,15,19).
What are the key properties of 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione?
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-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 5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).