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

C12H9N5OS — CID 104718324

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCc1noc(Cn2c(=S)[nH]c3c(C#N)cccc32)n1
InChIInChI=1S/C12H9N5OS/c1-7-14-10(18-16-7)6-17-9-4-2-3-8(5-13)11(9)15-12(17)19/h2-4H,6H2,1H3,(H,15,19)
InChIKeyYCIYVUBSWPYRJG-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.31
Rot. Bonds2

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

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718324) has the molecular formula C12H9N5OS and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718324
Molecular FormulaC12H9N5OS
Molecular Weight271.31 g/mol
Exact Mass271.05
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCc1noc(Cn2c(=S)[nH]c3c(C#N)cccc32)n1
InChIInChI=1S/C12H9N5OS/c1-7-14-10(18-16-7)6-17-9-4-2-3-8(5-13)11(9)15-12(17)19/h2-4H,6H2,1H3,(H,15,19)
InChIKeyYCIYVUBSWPYRJG-UHFFFAOYSA-N
XLogP2.31
TPSA83.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-[2-[di(propan-2-yl)amino]ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718060
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718299
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718479
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718301
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718403
1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718225
1-[(3-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718369
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718186

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718324) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is Cc1noc(Cn2c(=S)[nH]c3c(C#N)cccc32)n1.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is YCIYVUBSWPYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5OS/c1-7-14-10(18-16-7)6-17-9-4-2-3-8(5-13)11(9)15-12(17)19/h2-4H,6H2,1H3,(H,15,19).
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 271.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).