4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

C12H16N4S — CID 143194340

IUPAC4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(N2CCN(C)CC2)[nH]c(=S)c1C#N
InChIInChI=1S/C12H16N4S/c1-9-7-11(14-12(17)10(9)8-13)16-5-3-15(2)4-6-16/h7H,3-6H2,1-2H3,(H,14,17)
InChIKeyDGJRTBTXNFQCEB-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.68
Rot. Bonds1

About 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile

4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 143194340) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID143194340
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(N2CCN(C)CC2)[nH]c(=S)c1C#N
InChIInChI=1S/C12H16N4S/c1-9-7-11(14-12(17)10(9)8-13)16-5-3-15(2)4-6-16/h7H,3-6H2,1-2H3,(H,14,17)
InChIKeyDGJRTBTXNFQCEB-UHFFFAOYSA-N
XLogP1.68
TPSA46.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 143194340) is 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(N2CCN(C)CC2)[nH]c(=S)c1C#N.
What is the InChIKey of 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is DGJRTBTXNFQCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-7-11(14-12(17)10(9)8-13)16-5-3-15(2)4-6-16/h7H,3-6H2,1-2H3,(H,14,17).
What are the key properties of 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile?
4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-methylpiperazin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 143194340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).