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

C15H19N5S — CID 104714497

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCN1CCN(C)C(Cn2c(=S)[nH]c3ccc(C#N)cc32)C1
InChIInChI=1S/C15H19N5S/c1-18-5-6-19(2)12(9-18)10-20-14-7-11(8-16)3-4-13(14)17-15(20)21/h3-4,7,12H,5-6,9-10H2,1-2H3,(H,17,21)
InChIKeyJLMAVPTVGVXTQE-UHFFFAOYSA-N
MW301.42 g/mol
LogP1.82
Rot. Bonds2

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

3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 104714497) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID104714497
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCN1CCN(C)C(Cn2c(=S)[nH]c3ccc(C#N)cc32)C1
InChIInChI=1S/C15H19N5S/c1-18-5-6-19(2)12(9-18)10-20-14-7-11(8-16)3-4-13(14)17-15(20)21/h3-4,7,12H,5-6,9-10H2,1-2H3,(H,17,21)
InChIKeyJLMAVPTVGVXTQE-UHFFFAOYSA-N
XLogP1.82
TPSA50.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 51.82
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-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
CID 107297112
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
3-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714515
3-[(1,4-dimethylpiperazin-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63897105
7-chloro-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836493
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
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
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-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714634

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 104714497) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CN1CCN(C)C(Cn2c(=S)[nH]c3ccc(C#N)cc32)C1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is JLMAVPTVGVXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-18-5-6-19(2)12(9-18)10-20-14-7-11(8-16)3-4-13(14)17-15(20)21/h3-4,7,12H,5-6,9-10H2,1-2H3,(H,17,21).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 301.42 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).