3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C15H15N5S — CID 104714626

IUPAC3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCc1nn(C)cc1Cn1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H15N5S/c1-3-12-11(8-19(2)18-12)9-20-14-6-10(7-16)4-5-13(14)17-15(20)21/h4-6,8H,3,9H2,1-2H3,(H,17,21)
InChIKeyVYIRTILSNSFGAP-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.91
Rot. Bonds3

About 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714626) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714626
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCc1nn(C)cc1Cn1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H15N5S/c1-3-12-11(8-19(2)18-12)9-20-14-6-10(7-16)4-5-13(14)17-15(20)21/h4-6,8H,3,9H2,1-2H3,(H,17,21)
InChIKeyVYIRTILSNSFGAP-UHFFFAOYSA-N
XLogP2.91
TPSA62.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106005945
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714478
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
CID 104714651
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714626) is 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CCc1nn(C)cc1Cn1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is VYIRTILSNSFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-3-12-11(8-19(2)18-12)9-20-14-6-10(7-16)4-5-13(14)17-15(20)21/h4-6,8H,3,9H2,1-2H3,(H,17,21).
What are the key properties of 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 297.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).