2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile

C12H14N4S — CID 68572639

IUPAC2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCCc1c(C#N)c(N)[nH]c(=S)c1C#N
InChIInChI=1S/C12H14N4S/c1-2-3-4-5-8-9(6-13)11(15)16-12(17)10(8)7-14/h2-5H2,1H3,(H3,15,16,17)
InChIKeyAYWSRIKDGSSNSA-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.80
Rot. Bonds4

About 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile

2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile (PubChem CID 68572639) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
PubChem CID68572639
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
SMILESCCCCCc1c(C#N)c(N)[nH]c(=S)c1C#N
InChIInChI=1S/C12H14N4S/c1-2-3-4-5-8-9(6-13)11(15)16-12(17)10(8)7-14/h2-5H2,1H3,(H3,15,16,17)
InChIKeyAYWSRIKDGSSNSA-UHFFFAOYSA-N
XLogP2.80
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile (CID 68572639) is 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile is CCCCCc1c(C#N)c(N)[nH]c(=S)c1C#N.
What is the InChIKey of 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is AYWSRIKDGSSNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-2-3-4-5-8-9(6-13)11(15)16-12(17)10(8)7-14/h2-5H2,1H3,(H3,15,16,17).
What are the key properties of 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 246.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-pentyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 68572639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).