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

C13H14N4OS — CID 106419458

IUPAC6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CCc1nc(C)no1
InChIInChI=1S/C13H14N4OS/c1-8-3-4-11-10(7-8)15-13(19)17(11)6-5-12-14-9(2)16-18-12/h3-4,7H,5-6H2,1-2H3,(H,15,19)
InChIKeyBLJNYLBJPVFPFG-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.94
Rot. Bonds3

About 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione

6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419458) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419458
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CCc1nc(C)no1
InChIInChI=1S/C13H14N4OS/c1-8-3-4-11-10(7-8)15-13(19)17(11)6-5-12-14-9(2)16-18-12/h3-4,7H,5-6H2,1-2H3,(H,15,19)
InChIKeyBLJNYLBJPVFPFG-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

5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
5-bromo-6-fluoro-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419471
4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419436
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419432
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
6-chloro-5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 66079048
6-fluoro-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 114184744
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419458) is 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2CCc1nc(C)no1.
What is the InChIKey of 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is BLJNYLBJPVFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-8-3-4-11-10(7-8)15-13(19)17(11)6-5-12-14-9(2)16-18-12/h3-4,7H,5-6H2,1-2H3,(H,15,19).
What are the key properties of 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
6-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 6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).