1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C13H11N5S — CID 104718535

IUPAC1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCn1ccc(Cn2c(=S)[nH]c3c(C#N)cccc32)n1
InChIInChI=1S/C13H11N5S/c1-17-6-5-10(16-17)8-18-11-4-2-3-9(7-14)12(11)15-13(18)19/h2-6H,8H2,1H3,(H,15,19)
InChIKeyQMAASYLQVNVLHA-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.35
Rot. Bonds2

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

1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718535) has the molecular formula C13H11N5S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718535
Molecular FormulaC13H11N5S
Molecular Weight269.33 g/mol
Exact Mass269.07
IUPAC Name1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCn1ccc(Cn2c(=S)[nH]c3c(C#N)cccc32)n1
InChIInChI=1S/C13H11N5S/c1-17-6-5-10(16-17)8-18-11-4-2-3-9(7-14)12(11)15-13(18)19/h2-6H,8H2,1H3,(H,15,19)
InChIKeyQMAASYLQVNVLHA-UHFFFAOYSA-N
XLogP2.35
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.35
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

7-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 104836614
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718403
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718324
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
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-[(1-methylpyrazol-3-yl)methyl]indole-4-carbonitrile
CID 107919071
1-[[1-(dimethylamino)cyclopentyl]methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718544
1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 107164593
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718301
5,6-dichloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82872424

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718535) is 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is Cn1ccc(Cn2c(=S)[nH]c3c(C#N)cccc32)n1.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is QMAASYLQVNVLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S/c1-17-6-5-10(16-17)8-18-11-4-2-3-9(7-14)12(11)15-13(18)19/h2-6H,8H2,1H3,(H,15,19).
What are the key properties of 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 269.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).