3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C13H15N3S — CID 113444488

IUPAC3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCC(CC)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C13H15N3S/c1-3-10(4-2)16-12-7-9(8-14)5-6-11(12)15-13(16)17/h5-7,10H,3-4H2,1-2H3,(H,15,17)
InChIKeySAZORLSQBGZGQC-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.93
Rot. Bonds3

About 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 113444488) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID113444488
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCC(CC)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C13H15N3S/c1-3-10(4-2)16-12-7-9(8-14)5-6-11(12)15-13(16)17/h5-7,10H,3-4H2,1-2H3,(H,15,17)
InChIKeySAZORLSQBGZGQC-UHFFFAOYSA-N
XLogP3.93
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.93
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

3-(1-methoxybutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714513
3-pent-4-en-2-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113466690
3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714534
3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714338
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104714639
3-(dimethylamino)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714615
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
5-bromo-3-(1-methoxybutan-2-yl)-1H-benzimidazole-2-thione
CID 65346764
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714642
3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714275
2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile
CID 104714560

Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 113444488) is 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CCC(CC)n1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is SAZORLSQBGZGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-3-10(4-2)16-12-7-9(8-14)5-6-11(12)15-13(16)17/h5-7,10H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 245.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 113444488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).