1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C16H21N3S — CID 106019425

IUPAC1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCCCC(CCC)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C16H21N3S/c1-3-5-9-13(7-4-2)19-14-10-6-8-12(11-17)15(14)18-16(19)20/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,18,20)
InChIKeyPESHNRZGFGVQRJ-UHFFFAOYSA-N
MW287.43 g/mol
LogP5.10
Rot. Bonds6

About 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 106019425) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID106019425
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCCCC(CCC)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C16H21N3S/c1-3-5-9-13(7-4-2)19-14-10-6-8-12(11-17)15(14)18-16(19)20/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,18,20)
InChIKeyPESHNRZGFGVQRJ-UHFFFAOYSA-N
XLogP5.10
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.43
LogP ≤ 55.10
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-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718423
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718345
1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718438
1-(1-cyclopentylethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718425
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346246
1-[1-(2-chlorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718269
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104718558
7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545490
5-bromo-3-octan-4-yl-1H-benzimidazole-2-thione
CID 106019468

Frequently Asked Questions

What is the IUPAC name of 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 106019425) is 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CCCCC(CCC)n1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is PESHNRZGFGVQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-3-5-9-13(7-4-2)19-14-10-6-8-12(11-17)15(14)18-16(19)20/h6,8,10,13H,3-5,7,9H2,1-2H3,(H,18,20).
What are the key properties of 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 287.43 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 106019425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).