2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile

C13H10N4S — CID 689278

IUPAC2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C13H10N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-5,11H,16-17H2
InChIKeyJAMKVNSBEKQPQS-UHFFFAOYSA-N
MW254.32 g/mol
LogP1.90
Rot. Bonds1

About 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 689278) has the molecular formula C13H10N4S and a molecular weight of 254.32 g/mol. Its IUPAC name is 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile
PubChem CID689278
Molecular FormulaC13H10N4S
Molecular Weight254.32 g/mol
Exact Mass254.06
IUPAC Name2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C13H10N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-5,11H,16-17H2
InChIKeyJAMKVNSBEKQPQS-UHFFFAOYSA-N
XLogP1.90
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_bis_amino_CN(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile (CID 689278) is 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is JAMKVNSBEKQPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-5,11H,16-17H2.
What are the key properties of 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 254.32 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-phenyl-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 689278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).