2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile

C17H12N4S — CID 600800

IUPAC2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cccc2ccccc12
InChIInChI=1S/C17H12N4S/c18-8-13-15(14(9-19)17(21)22-16(13)20)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,15H,20-21H2
InChIKeyYXMNNRBXIZWZAB-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.06
Rot. Bonds1

About 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile

2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 600800) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile
PubChem CID600800
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cccc2ccccc12
InChIInChI=1S/C17H12N4S/c18-8-13-15(14(9-19)17(21)22-16(13)20)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,15H,20-21H2
InChIKeyYXMNNRBXIZWZAB-UHFFFAOYSA-N
XLogP3.06
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.06
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-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile (CID 600800) is 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1cccc2ccccc12.
What is the InChIKey of 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is YXMNNRBXIZWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c18-8-13-15(14(9-19)17(21)22-16(13)20)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,15H,20-21H2.
What are the key properties of 2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 304.38 g/mol, XLogP of 3.06, 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-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 600800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).