1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C12H13N3S — CID 104718057

IUPAC1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCCCn1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C12H13N3S/c1-2-3-7-15-10-6-4-5-9(8-13)11(10)14-12(15)16/h4-6H,2-3,7H2,1H3,(H,14,16)
InChIKeyAZYYJQXVZYFXJP-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.37
Rot. Bonds3

About 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718057) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718057
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCCCn1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C12H13N3S/c1-2-3-7-15-10-6-4-5-9(8-13)11(10)14-12(15)16/h4-6H,2-3,7H2,1H3,(H,14,16)
InChIKeyAZYYJQXVZYFXJP-UHFFFAOYSA-N
XLogP3.37
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 106019425
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
3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104718568
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718186

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718057) is 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CCCCn1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is AZYYJQXVZYFXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-3-7-15-10-6-4-5-9(8-13)11(10)14-12(15)16/h4-6H,2-3,7H2,1H3,(H,14,16).
What are the key properties of 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 231.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).