2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol

C17H19BrN4O2S — CID 90481417

IUPAC2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol
SMILESCCO.CCOc1ccc(Br)cc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C15H13BrN4OS.C2H6O/c1-2-21-12-4-3-8(16)5-9(12)13-10(6-17)14(19)22-15(20)11(13)7-18;1-2-3/h3-5,13H,2,19-20H2,1H3;3H,2H2,1H3
InChIKeyXKGPTRFAWDCKCO-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.06
Rot. Bonds3

About 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol

2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol (PubChem CID 90481417) has the molecular formula C17H19BrN4O2S and a molecular weight of 423.34 g/mol. Its IUPAC name is 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol.

Molecular Properties

Compound Name2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol
PubChem CID90481417
Molecular FormulaC17H19BrN4O2S
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC Name2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol
SMILESCCO.CCOc1ccc(Br)cc1C1C(C#N)=C(N)SC(N)=C1C#N
InChIInChI=1S/C15H13BrN4OS.C2H6O/c1-2-21-12-4-3-8(16)5-9(12)13-10(6-17)14(19)22-15(20)11(13)7-18;1-2-3/h3-5,13H,2,19-20H2,1H3;3H,2H2,1H3
InChIKeyXKGPTRFAWDCKCO-UHFFFAOYSA-N
XLogP3.06
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.06
H-Bond Donors ≤ 53
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-(2,5-diethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 2218392
2,6-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-4H-thiopyran-3,5-dicarbonitrile
CID 4766256
6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2942320
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1041826
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4626180
2-[4-(2,6-diamino-3,5-dicyano-4H-thiopyran-4-yl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 11838757
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol?
The IUPAC name of 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol (CID 90481417) is 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol.
What is the SMILES notation for 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol?
The canonical SMILES for 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol is CCO.CCOc1ccc(Br)cc1C1C(C#N)=C(N)SC(N)=C1C#N.
What is the InChIKey of 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol?
The InChIKey is XKGPTRFAWDCKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4OS.C2H6O/c1-2-21-12-4-3-8(16)5-9(12)13-10(6-17)14(19)22-15(20)11(13)7-18;1-2-3/h3-5,13H,2,19-20H2,1H3;3H,2H2,1H3.
What are the key properties of 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol?
2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol has a molecular weight of 423.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol is sourced from PubChem (CID 90481417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).