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

C16H20N4S — CID 107164593

IUPAC1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCN1CCC(C)(Cn2c(=S)[nH]c3c(C#N)cccc32)CC1
InChIInChI=1S/C16H20N4S/c1-16(6-8-19(2)9-7-16)11-20-13-5-3-4-12(10-17)14(13)18-15(20)21/h3-5H,6-9,11H2,1-2H3,(H,18,21)
InChIKeyFMISEDPJMAFNNK-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.30
Rot. Bonds2

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

1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 107164593) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID107164593
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCN1CCC(C)(Cn2c(=S)[nH]c3c(C#N)cccc32)CC1
InChIInChI=1S/C16H20N4S/c1-16(6-8-19(2)9-7-16)11-20-13-5-3-4-12(10-17)14(13)18-15(20)21/h3-5H,6-9,11H2,1-2H3,(H,18,21)
InChIKeyFMISEDPJMAFNNK-UHFFFAOYSA-N
XLogP3.30
TPSA47.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(dimethylamino)cyclopentyl]methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718544
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
1-[2-[di(propan-2-yl)amino]ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718060
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718186
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718301
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718403
1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718299
3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 104718568
1-(1,4-dioxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718225

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 107164593) is 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CN1CCC(C)(Cn2c(=S)[nH]c3c(C#N)cccc32)CC1.
What is the InChIKey of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is FMISEDPJMAFNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-16(6-8-19(2)9-7-16)11-20-13-5-3-4-12(10-17)14(13)18-15(20)21/h3-5H,6-9,11H2,1-2H3,(H,18,21).
What are the key properties of 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 300.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperidin-4-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 107164593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).