4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one

C9H15N3O2S — CID 106249129

IUPAC4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one
SMILESCSCC(C)(O)CNc1cn[nH]c(=O)c1
InChIInChI=1S/C9H15N3O2S/c1-9(14,6-15-2)5-10-7-3-8(13)12-11-4-7/h3-4,14H,5-6H2,1-2H3,(H2,10,12,13)
InChIKeyZSKFGLNYXGCPNY-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.30
Rot. Bonds5

About 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one

4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one (PubChem CID 106249129) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one
PubChem CID106249129
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one
SMILESCSCC(C)(O)CNc1cn[nH]c(=O)c1
InChIInChI=1S/C9H15N3O2S/c1-9(14,6-15-2)5-10-7-3-8(13)12-11-4-7/h3-4,14H,5-6H2,1-2H3,(H2,10,12,13)
InChIKeyZSKFGLNYXGCPNY-UHFFFAOYSA-N
XLogP0.30
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one?
The IUPAC name of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one (CID 106249129) is 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one is CSCC(C)(O)CNc1cn[nH]c(=O)c1.
What is the InChIKey of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one?
The InChIKey is ZSKFGLNYXGCPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(14,6-15-2)5-10-7-3-8(13)12-11-4-7/h3-4,14H,5-6H2,1-2H3,(H2,10,12,13).
What are the key properties of 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one?
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one has a molecular weight of 229.30 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-1H-pyridazin-6-one is sourced from PubChem (CID 106249129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).