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

C17H18N4O2S — CID 2218392

IUPAC2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCOc1ccc(OCC)c(C2C(C#N)=C(N)SC(N)=C2C#N)c1
InChIInChI=1S/C17H18N4O2S/c1-3-22-10-5-6-14(23-4-2)11(7-10)15-12(8-18)16(20)24-17(21)13(15)9-19/h5-7,15H,3-4,20-21H2,1-2H3
InChIKeyGWPIUNSAPKASSU-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.70
Rot. Bonds5

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

2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (PubChem CID 2218392) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
PubChem CID2218392
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
SMILESCCOc1ccc(OCC)c(C2C(C#N)=C(N)SC(N)=C2C#N)c1
InChIInChI=1S/C17H18N4O2S/c1-3-22-10-5-6-14(23-4-2)11(7-10)15-12(8-18)16(20)24-17(21)13(15)9-19/h5-7,15H,3-4,20-21H2,1-2H3
InChIKeyGWPIUNSAPKASSU-UHFFFAOYSA-N
XLogP2.70
TPSA118.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.70
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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Related Compounds

2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol
CID 90481417
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
2-amino-4-(2,5-diethoxyphenyl)-6-hydroxy-4H-chromene-3-carbonitrile
CID 4675437
2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 4766256
2,6-diamino-4-(3-butoxy-4-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 5229918
2-amino-4-(2,5-diethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4075322
2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 11838757
(7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
CID 1104159
2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,5-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4692754
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2942320

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile (CID 2218392) is 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is CCOc1ccc(OCC)c(C2C(C#N)=C(N)SC(N)=C2C#N)c1.
What is the InChIKey of 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
The InChIKey is GWPIUNSAPKASSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-3-22-10-5-6-14(23-4-2)11(7-10)15-12(8-18)16(20)24-17(21)13(15)9-19/h5-7,15H,3-4,20-21H2,1-2H3.
What are the key properties of 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile?
2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile is sourced from PubChem (CID 2218392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).