6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium

C16H17N5O2S — CID 15422208

IUPAC6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium
SMILESC[NH+]1CCOCC1.N#Cc1c(N)nc([S-])c(C#N)c1-c1ccco1
InChIInChI=1S/C11H6N4OS.C5H11NO/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(17)15-10(6)14;1-6-2-4-7-5-3-6/h1-3H,(H3,14,15,17);2-5H2,1H3
InChIKeyONAMKAIYBKGUQC-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.10
Rot. Bonds1

About 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium

6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium (PubChem CID 15422208) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium.

Molecular Properties

Compound Name6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium
PubChem CID15422208
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium
SMILESC[NH+]1CCOCC1.N#Cc1c(N)nc([S-])c(C#N)c1-c1ccco1
InChIInChI=1S/C11H6N4OS.C5H11NO/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(17)15-10(6)14;1-6-2-4-7-5-3-6/h1-3H,(H3,14,15,17);2-5H2,1H3
InChIKeyONAMKAIYBKGUQC-UHFFFAOYSA-N
XLogP0.10
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium?
The IUPAC name of 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium (CID 15422208) is 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium.
What is the SMILES notation for 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium?
The canonical SMILES for 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium is C[NH+]1CCOCC1.N#Cc1c(N)nc([S-])c(C#N)c1-c1ccco1.
What is the InChIKey of 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium?
The InChIKey is ONAMKAIYBKGUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4OS.C5H11NO/c12-4-6-9(8-2-1-3-16-8)7(5-13)11(17)15-10(6)14;1-6-2-4-7-5-3-6/h1-3H,(H3,14,15,17);2-5H2,1H3.
What are the key properties of 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium?
6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium has a molecular weight of 343.41 g/mol, XLogP of 0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,5-dicyano-4-(furan-2-yl)pyridine-2-thiolate;4-methylmorpholin-4-ium is sourced from PubChem (CID 15422208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).