2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile

C13H9N5S — CID 53337448

IUPAC2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C13H9N5S/c14-6-9-11(16)10(7-15)13(19)18(12(9)17)8-4-2-1-3-5-8/h1-5H,16-17H2
InChIKeyXKKYXMIUPKJMHN-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.11
Rot. Bonds1

About 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile

2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile (PubChem CID 53337448) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile
PubChem CID53337448
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(=S)n(-c2ccccc2)c1N
InChIInChI=1S/C13H9N5S/c14-6-9-11(16)10(7-15)13(19)18(12(9)17)8-4-2-1-3-5-8/h1-5H,16-17H2
InChIKeyXKKYXMIUPKJMHN-UHFFFAOYSA-N
XLogP2.11
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile?
The IUPAC name of 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile (CID 53337448) is 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile is N#Cc1c(N)c(C#N)c(=S)n(-c2ccccc2)c1N.
What is the InChIKey of 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile?
The InChIKey is XKKYXMIUPKJMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c14-6-9-11(16)10(7-15)13(19)18(12(9)17)8-4-2-1-3-5-8/h1-5H,16-17H2.
What are the key properties of 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile?
2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1-phenyl-6-sulfanylidenepyridine-3,5-dicarbonitrile is sourced from PubChem (CID 53337448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).