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

C16H11N5S — CID 3241161

IUPAC2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12
InChIInChI=1S/C16H11N5S/c17-7-11-14(12(8-18)16(20)22-15(11)19)10-5-6-21-13-4-2-1-3-9(10)13/h1-6,14H,19-20H2
InChIKeyWQWWJORRPJJYCY-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.45
Rot. Bonds1

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

2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 3241161) has the molecular formula C16H11N5S and a molecular weight of 305.37 g/mol. Its IUPAC name is 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile
PubChem CID3241161
Molecular FormulaC16H11N5S
Molecular Weight305.37 g/mol
Exact Mass305.07
IUPAC Name2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12
InChIInChI=1S/C16H11N5S/c17-7-11-14(12(8-18)16(20)22-15(11)19)10-5-6-21-13-4-2-1-3-9(10)13/h1-6,14H,19-20H2
InChIKeyWQWWJORRPJJYCY-UHFFFAOYSA-N
XLogP2.45
TPSA112.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile (CID 3241161) is 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1ccnc2ccccc12.
What is the InChIKey of 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is WQWWJORRPJJYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5S/c17-7-11-14(12(8-18)16(20)22-15(11)19)10-5-6-21-13-4-2-1-3-9(10)13/h1-6,14H,19-20H2.
What are the key properties of 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 305.37 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-quinolin-4-yl-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 3241161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).