2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide

C14H16N4OS — CID 104718558

IUPAC2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C14H16N4OS/c1-8(2)16-13(19)9(3)18-11-6-4-5-10(7-15)12(11)17-14(18)20/h4-6,8-9H,1-3H3,(H,16,19)(H,17,20)
InChIKeyLBNUCWCGMDAMPI-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.66
Rot. Bonds3

About 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide

2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide (PubChem CID 104718558) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
PubChem CID104718558
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C14H16N4OS/c1-8(2)16-13(19)9(3)18-11-6-4-5-10(7-15)12(11)17-14(18)20/h4-6,8-9H,1-3H3,(H,16,19)(H,17,20)
InChIKeyLBNUCWCGMDAMPI-UHFFFAOYSA-N
XLogP2.66
TPSA73.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346246
1-(1-cyclopentylethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718425
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-[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
3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104718568
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 106019425
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718479
1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718423
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836644

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
The IUPAC name of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide (CID 104718558) is 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
The canonical SMILES for 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)n1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
The InChIKey is LBNUCWCGMDAMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8(2)16-13(19)9(3)18-11-6-4-5-10(7-15)12(11)17-14(18)20/h4-6,8-9H,1-3H3,(H,16,19)(H,17,20).
What are the key properties of 2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide?
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide has a molecular weight of 288.38 g/mol, XLogP of 2.66, 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)-N-propan-2-ylpropanamide is sourced from PubChem (CID 104718558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).