2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide

C13H14N4OS — CID 106346246

IUPAC2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
SMILESCC(C)C(C(N)=O)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C13H14N4OS/c1-7(2)11(12(15)18)17-9-5-3-4-8(6-14)10(9)16-13(17)19/h3-5,7,11H,1-2H3,(H2,15,18)(H,16,19)
InChIKeyUURIMNCDDZDIQM-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.25
Rot. Bonds3

About 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide

2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide (PubChem CID 106346246) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
PubChem CID106346246
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
SMILESCC(C)C(C(N)=O)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C13H14N4OS/c1-7(2)11(12(15)18)17-9-5-3-4-8(6-14)10(9)16-13(17)19/h3-5,7,11H,1-2H3,(H2,15,18)(H,16,19)
InChIKeyUURIMNCDDZDIQM-UHFFFAOYSA-N
XLogP2.25
TPSA87.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
The IUPAC name of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide (CID 106346246) is 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide.
What is the SMILES notation for 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
The canonical SMILES for 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide is CC(C)C(C(N)=O)n1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
The InChIKey is UURIMNCDDZDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-7(2)11(12(15)18)17-9-5-3-4-8(6-14)10(9)16-13(17)19/h3-5,7,11H,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide?
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide has a molecular weight of 274.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide is sourced from PubChem (CID 106346246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).