5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

C13H15N5S — CID 143194392

IUPAC5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCn1cnc(CCNCc2c[nH]c(=S)c(C#N)c2)c1
InChIInChI=1S/C13H15N5S/c1-18-8-12(17-9-18)2-3-15-6-10-4-11(5-14)13(19)16-7-10/h4,7-9,15H,2-3,6H2,1H3,(H,16,19)
InChIKeyNBNWTLFPOISXOG-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.68
Rot. Bonds5

About 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 143194392) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID143194392
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCn1cnc(CCNCc2c[nH]c(=S)c(C#N)c2)c1
InChIInChI=1S/C13H15N5S/c1-18-8-12(17-9-18)2-3-15-6-10-4-11(5-14)13(19)16-7-10/h4,7-9,15H,2-3,6H2,1H3,(H,16,19)
InChIKeyNBNWTLFPOISXOG-UHFFFAOYSA-N
XLogP1.68
TPSA69.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 143194392) is 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cn1cnc(CCNCc2c[nH]c(=S)c(C#N)c2)c1.
What is the InChIKey of 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is NBNWTLFPOISXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-18-8-12(17-9-18)2-3-15-6-10-4-11(5-14)13(19)16-7-10/h4,7-9,15H,2-3,6H2,1H3,(H,16,19).
What are the key properties of 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 273.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-methylimidazol-4-yl)ethylamino]methyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 143194392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).