3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile

C11H16N4OS — CID 114163186

IUPAC3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile
SMILESCSCC(C)(O)CNc1nccc(C#N)c1N
InChIInChI=1S/C11H16N4OS/c1-11(16,7-17-2)6-15-10-9(13)8(5-12)3-4-14-10/h3-4,16H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyQSNPTXZFLYOFRS-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.06
Rot. Bonds5

About 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile

3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile (PubChem CID 114163186) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile
PubChem CID114163186
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile
SMILESCSCC(C)(O)CNc1nccc(C#N)c1N
InChIInChI=1S/C11H16N4OS/c1-11(16,7-17-2)6-15-10-9(13)8(5-12)3-4-14-10/h3-4,16H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyQSNPTXZFLYOFRS-UHFFFAOYSA-N
XLogP1.06
TPSA94.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile?
The IUPAC name of 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile (CID 114163186) is 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile?
The canonical SMILES for 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile is CSCC(C)(O)CNc1nccc(C#N)c1N.
What is the InChIKey of 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile?
The InChIKey is QSNPTXZFLYOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-11(16,7-17-2)6-15-10-9(13)8(5-12)3-4-14-10/h3-4,16H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile?
3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carbonitrile is sourced from PubChem (CID 114163186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).