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

C15H14N4S — CID 653805

IUPAC2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1CCc1ccccc1
InChIInChI=1S/C15H14N4S/c16-8-12-11(7-6-10-4-2-1-3-5-10)13(9-17)15(19)20-14(12)18/h1-5,11H,6-7,18-19H2
InChIKeyQMXBFKYFPLOSKK-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.37
Rot. Bonds3

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

2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 653805) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID653805
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1CCc1ccccc1
InChIInChI=1S/C15H14N4S/c16-8-12-11(7-6-10-4-2-1-3-5-10)13(9-17)15(19)20-14(12)18/h1-5,11H,6-7,18-19H2
InChIKeyQMXBFKYFPLOSKK-UHFFFAOYSA-N
XLogP2.37
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile (CID 653805) is 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1CCc1ccccc1.
What is the InChIKey of 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is QMXBFKYFPLOSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c16-8-12-11(7-6-10-4-2-1-3-5-10)13(9-17)15(19)20-14(12)18/h1-5,11H,6-7,18-19H2.
What are the key properties of 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 282.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(2-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 653805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).