2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile

C15H14N4S — CID 689674

IUPAC2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIInChI=1S/C15H14N4S/c1-2-9-3-5-10(6-4-9)13-11(7-16)14(18)20-15(19)12(13)8-17/h3-6,13H,2,18-19H2,1H3
InChIKeyAUPGLSWGHJQOJG-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.47
Rot. Bonds2

About 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 689674) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID689674
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIInChI=1S/C15H14N4S/c1-2-9-3-5-10(6-4-9)13-11(7-16)14(18)20-15(19)12(13)8-17/h3-6,13H,2,18-19H2,1H3
InChIKeyAUPGLSWGHJQOJG-UHFFFAOYSA-N
XLogP2.47
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.47
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-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 689674) is 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile is CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1.
What is the InChIKey of 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is AUPGLSWGHJQOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-2-9-3-5-10(6-4-9)13-11(7-16)14(18)20-15(19)12(13)8-17/h3-6,13H,2,18-19H2,1H3.
What are the key properties of 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 282.37 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(4-ethylphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 689674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).