potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate

C32H28ClKN12O4S2 — CID 159743076

IUPACpotassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate
SMILESN#Cc1c(N)nc(SCCN)c(C#N)c1-c1ccc(O)cc1.N#Cc1c(N)nc(SCCNC(N)=O)c(C#N)c1-c1ccc(O)cc1.[Cl-].[H+].[K+].[N-]=C=O
InChIInChI=1S/C16H14N6O2S.C15H13N5OS.CNO.ClH.K/c17-7-11-13(9-1-3-10(23)4-2-9)12(8-18)15(22-14(11)19)25-6-5-21-16(20)24;16-5-6-22-15-12(8-18)13(11(7-17)14(19)20-15)9-1-3-10(21)4-2-9;2-1-3;;/h1-4,23H,5-6H2,(H2,19,22)(H3,20,21,24);1-4,21H,5-6,16H2,(H2,19,20);;1H;/q;;-1;;+1
InChIKeyYLJICZJIGXBJOT-UHFFFAOYSA-N
MW783.34 g/mol
LogP-2.62
Rot. Bonds9

About potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate

potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate (PubChem CID 159743076) has the molecular formula C32H28ClKN12O4S2 and a molecular weight of 783.34 g/mol. Its IUPAC name is potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate.

Molecular Properties

Compound Namepotassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate
PubChem CID159743076
Molecular FormulaC32H28ClKN12O4S2
Molecular Weight783.34 g/mol
Exact Mass782.11
IUPAC Namepotassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate
SMILESN#Cc1c(N)nc(SCCN)c(C#N)c1-c1ccc(O)cc1.N#Cc1c(N)nc(SCCNC(N)=O)c(C#N)c1-c1ccc(O)cc1.[Cl-].[H+].[K+].[N-]=C=O
InChIInChI=1S/C16H14N6O2S.C15H13N5OS.CNO.ClH.K/c17-7-11-13(9-1-3-10(23)4-2-9)12(8-18)15(22-14(11)19)25-6-5-21-16(20)24;16-5-6-22-15-12(8-18)13(11(7-17)14(19)20-15)9-1-3-10(21)4-2-9;2-1-3;;/h1-4,23H,5-6H2,(H2,19,22)(H3,20,21,24);1-4,21H,5-6,16H2,(H2,19,20);;1H;/q;;-1;;+1
InChIKeyYLJICZJIGXBJOT-UHFFFAOYSA-N
XLogP-2.62
TPSA333.95 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.34
LogP ≤ 5-2.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate?
The IUPAC name of potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate (CID 159743076) is potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate.
What is the SMILES notation for potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate?
The canonical SMILES for potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate is N#Cc1c(N)nc(SCCN)c(C#N)c1-c1ccc(O)cc1.N#Cc1c(N)nc(SCCNC(N)=O)c(C#N)c1-c1ccc(O)cc1.[Cl-].[H+].[K+].[N-]=C=O.
What is the InChIKey of potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate?
The InChIKey is YLJICZJIGXBJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S.C15H13N5OS.CNO.ClH.K/c17-7-11-13(9-1-3-10(23)4-2-9)12(8-18)15(22-14(11)19)25-6-5-21-16(20)24;16-5-6-22-15-12(8-18)13(11(7-17)14(19)20-15)9-1-3-10(21)4-2-9;2-1-3;;/h1-4,23H,5-6H2,(H2,19,22)(H3,20,21,24);1-4,21H,5-6,16H2,(H2,19,20);;1H;/q;;-1;;+1.
What are the key properties of potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate?
potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate has a molecular weight of 783.34 g/mol, XLogP of -2.62, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-amino-6-(2-aminoethylsulfanyl)-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile;2-[[6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-pyridinyl]sulfanyl]ethylurea;hydron;chloride;isocyanate is sourced from PubChem (CID 159743076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).