6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one

C17H22N2OS — CID 82446660

IUPAC6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCCCn1nc(-c2ccc(C(C)C)cc2)cc(CS)c1=O
InChIInChI=1S/C17H22N2OS/c1-4-9-19-17(20)15(11-21)10-16(18-19)14-7-5-13(6-8-14)12(2)3/h5-8,10,12,21H,4,9,11H2,1-3H3
InChIKeyFMPXTFQVPXCYTQ-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.87
Rot. Bonds5

About 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one

6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one (PubChem CID 82446660) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
PubChem CID82446660
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
SMILESCCCn1nc(-c2ccc(C(C)C)cc2)cc(CS)c1=O
InChIInChI=1S/C17H22N2OS/c1-4-9-19-17(20)15(11-21)10-16(18-19)14-7-5-13(6-8-14)12(2)3/h5-8,10,12,21H,4,9,11H2,1-3H3
InChIKeyFMPXTFQVPXCYTQ-UHFFFAOYSA-N
XLogP3.87
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446742
2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one
CID 82447182
6-(2,4-dimethylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82446675
2-ethyl-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxylic acid
CID 82444793
4-[(2-methylpropylamino)methyl]-6-phenyl-2-propylpyridazin-3-one
CID 82446587
4-(hydroxymethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446847
4-(chloromethyl)-6-(4-methoxyphenyl)-2-propylpyridazin-3-one
CID 82446854
6-(3,4-dimethylphenyl)-4-(hydroxymethyl)-2-propylpyridazin-3-one
CID 82446684
2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446948
6-(3,4-dimethylphenyl)-4-(methylaminomethyl)-2-propylpyridazin-3-one
CID 82446687
2-(3-aminopropyl)-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 82036682
4-(aminomethyl)-6-(3-propan-2-yloxyphenyl)-2-propylpyridazin-3-one
CID 82446845

Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
The IUPAC name of 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one (CID 82446660) is 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one.
What is the SMILES notation for 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
The canonical SMILES for 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one is CCCn1nc(-c2ccc(C(C)C)cc2)cc(CS)c1=O.
What is the InChIKey of 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
The InChIKey is FMPXTFQVPXCYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-4-9-19-17(20)15(11-21)10-16(18-19)14-7-5-13(6-8-14)12(2)3/h5-8,10,12,21H,4,9,11H2,1-3H3.
What are the key properties of 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one?
6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one has a molecular weight of 302.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-ylphenyl)-2-propyl-4-(sulfanylmethyl)pyridazin-3-one is sourced from PubChem (CID 82446660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).