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

C19H14N4S — CID 689281

IUPAC2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H14N4S/c20-10-15-17(16(11-21)19(23)24-18(15)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,17H,22-23H2
InChIKeyXTHHCSKHBYDJED-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.57
Rot. Bonds2

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

2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 689281) has the molecular formula C19H14N4S and a molecular weight of 330.42 g/mol. Its IUPAC name is 2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID689281
Molecular FormulaC19H14N4S
Molecular Weight330.42 g/mol
Exact Mass330.09
IUPAC Name2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H14N4S/c20-10-15-17(16(11-21)19(23)24-18(15)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,17H,22-23H2
InChIKeyXTHHCSKHBYDJED-UHFFFAOYSA-N
XLogP3.57
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.57
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-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 689281) is 2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is XTHHCSKHBYDJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4S/c20-10-15-17(16(11-21)19(23)24-18(15)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,17H,22-23H2.
What are the key properties of 2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 330.42 g/mol, XLogP of 3.57, 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-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 689281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).