6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one

C16H20N2OS — CID 82446675

IUPAC6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCCCn1nc(-c2ccc(C)cc2C)cc(CS)c1=O
InChIInChI=1S/C16H20N2OS/c1-4-7-18-16(19)13(10-20)9-15(17-18)14-6-5-11(2)8-12(14)3/h5-6,8-9,20H,4,7,10H2,1-3H3
InChIKeyFFIZQHRKGYDQKY-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.37
Rot. Bonds4

About 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one

6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one (PubChem CID 82446675) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
PubChem CID82446675
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCCCn1nc(-c2ccc(C)cc2C)cc(CS)c1=O
InChIInChI=1S/C16H20N2OS/c1-4-7-18-16(19)13(10-20)9-15(17-18)14-6-5-11(2)8-12(14)3/h5-6,8-9,20H,4,7,10H2,1-3H3
InChIKeyFFIZQHRKGYDQKY-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one (CID 82446675) is 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one is CCCn1nc(-c2ccc(C)cc2C)cc(CS)c1=O.
What is the InChIKey of 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is FFIZQHRKGYDQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-4-7-18-16(19)13(10-20)9-15(17-18)14-6-5-11(2)8-12(14)3/h5-6,8-9,20H,4,7,10H2,1-3H3.
What are the key properties of 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 288.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 82446675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).