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

C11H10N4OS — CID 106405394

IUPAC3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3ccccc32)no1
InChIInChI=1S/C11H10N4OS/c1-7-12-10(14-16-7)6-15-9-5-3-2-4-8(9)13-11(15)17/h2-5H,6H2,1H3,(H,13,17)
InChIKeyAKHVFYKSBZKRSV-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.44
Rot. Bonds2

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

3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 106405394) has the molecular formula C11H10N4OS and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID106405394
Molecular FormulaC11H10N4OS
Molecular Weight246.29 g/mol
Exact Mass246.06
IUPAC Name3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3ccccc32)no1
InChIInChI=1S/C11H10N4OS/c1-7-12-10(14-16-7)6-15-9-5-3-2-4-8(9)13-11(15)17/h2-5H,6H2,1H3,(H,13,17)
InChIKeyAKHVFYKSBZKRSV-UHFFFAOYSA-N
XLogP2.44
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.44
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-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 106420110
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-1H-benzimidazole-2-thione
CID 19105051
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
3-[(1,5-dimethylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 114139016
5-chloro-6-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419409
6-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106419422
4-fluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-amine
CID 106406056
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79292483

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione (CID 106405394) is 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione is Cc1nc(Cn2c(=S)[nH]c3ccccc32)no1.
What is the InChIKey of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is AKHVFYKSBZKRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-7-12-10(14-16-7)6-15-9-5-3-2-4-8(9)13-11(15)17/h2-5H,6H2,1H3,(H,13,17).
What are the key properties of 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 246.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).