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

C14H12N4OS — CID 683758

IUPAC2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIInChI=1S/C14H12N4OS/c1-19-9-4-2-8(3-5-9)12-10(6-15)13(17)20-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3
InChIKeyQJOUOBNQMLXGNN-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.91
Rot. Bonds2

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

2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 683758) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID683758
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIInChI=1S/C14H12N4OS/c1-19-9-4-2-8(3-5-9)12-10(6-15)13(17)20-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3
InChIKeyQJOUOBNQMLXGNN-UHFFFAOYSA-N
XLogP1.91
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.91
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-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 683758) is 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1.
What is the InChIKey of 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is QJOUOBNQMLXGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-19-9-4-2-8(3-5-9)12-10(6-15)13(17)20-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3.
What are the key properties of 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 284.34 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 683758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).