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

C15H14N4O2S — CID 660180

IUPAC2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIInChI=1S/C15H14N4O2S/c1-20-11-4-3-8(5-12(11)21-2)13-9(6-16)14(18)22-15(19)10(13)7-17/h3-5,13H,18-19H2,1-2H3
InChIKeyPVSHQHZHTSCVJJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.92
Rot. Bonds3

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

2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 660180) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID660180
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIInChI=1S/C15H14N4O2S/c1-20-11-4-3-8(5-12(11)21-2)13-9(6-16)14(18)22-15(19)10(13)7-17/h3-5,13H,18-19H2,1-2H3
InChIKeyPVSHQHZHTSCVJJ-UHFFFAOYSA-N
XLogP1.92
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 660180) is 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC.
What is the InChIKey of 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is PVSHQHZHTSCVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-20-11-4-3-8(5-12(11)21-2)13-9(6-16)14(18)22-15(19)10(13)7-17/h3-5,13H,18-19H2,1-2H3.
What are the key properties of 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 314.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(3,4-dimethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 660180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).