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

C19H14N4OS — CID 825714

IUPAC2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H14N4OS/c20-10-15-17(16(11-21)19(23)25-18(15)22)12-5-4-8-14(9-12)24-13-6-2-1-3-7-13/h1-9,17H,22-23H2
InChIKeyDQLIXJDWGYFKFI-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.70
Rot. Bonds3

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

2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 825714) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID825714
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)SC(N)=C(C#N)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H14N4OS/c20-10-15-17(16(11-21)19(23)25-18(15)22)12-5-4-8-14(9-12)24-13-6-2-1-3-7-13/h1-9,17H,22-23H2
InChIKeyDQLIXJDWGYFKFI-UHFFFAOYSA-N
XLogP3.70
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.70
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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Related Compounds

(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348106
2,6-diamino-4-(4-phenylphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 689281
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 25249030
2,6-diamino-4-pyridin-3-yl-4H-thiopyran-3,5-dicarbonitrile
CID 604802
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
2-amino-1-(dimethylamino)-5-oxo-4-(3-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23889145
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123607
2,6-diamino-4-naphthalen-1-yl-4H-thiopyran-3,5-dicarbonitrile
CID 600800

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 825714) is 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is DQLIXJDWGYFKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4OS/c20-10-15-17(16(11-21)19(23)25-18(15)22)12-5-4-8-14(9-12)24-13-6-2-1-3-7-13/h1-9,17H,22-23H2.
What are the key properties of 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 346.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(3-phenoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 825714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).