2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile

C15H14N4S — CID 646356

IUPAC2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C15H14N4S/c1-9(10-5-3-2-4-6-10)13-11(7-16)14(18)20-15(19)12(13)8-17/h2-6,9,13H,18-19H2,1H3
InChIKeyNOCKQMOIGSIBGQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.54
Rot. Bonds2

About 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 646356) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID646356
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C15H14N4S/c1-9(10-5-3-2-4-6-10)13-11(7-16)14(18)20-15(19)12(13)8-17/h2-6,9,13H,18-19H2,1H3
InChIKeyNOCKQMOIGSIBGQ-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile (CID 646356) is 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile is CC(c1ccccc1)C1C(C#N)=C(N)SC(N)=C1C#N.
What is the InChIKey of 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is NOCKQMOIGSIBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-9(10-5-3-2-4-6-10)13-11(7-16)14(18)20-15(19)12(13)8-17/h2-6,9,13H,18-19H2,1H3.
What are the key properties of 2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 282.37 g/mol, XLogP of 2.54, 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-(1-phenylethyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 646356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).