2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide

C18H23N3O2S — CID 88654008

IUPAC2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide
SMILESCC(=O)C(C)C(C)C(=S)Nc1ccc(C2=NNC(=O)CC2C)cc1
InChIInChI=1S/C18H23N3O2S/c1-10-9-16(23)20-21-17(10)14-5-7-15(8-6-14)19-18(24)12(3)11(2)13(4)22/h5-8,10-12H,9H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyWWOVQUCFZVNOOM-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.15
Rot. Bonds5

About 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide

2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide (PubChem CID 88654008) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide
PubChem CID88654008
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide
SMILESCC(=O)C(C)C(C)C(=S)Nc1ccc(C2=NNC(=O)CC2C)cc1
InChIInChI=1S/C18H23N3O2S/c1-10-9-16(23)20-21-17(10)14-5-7-15(8-6-14)19-18(24)12(3)11(2)13(4)22/h5-8,10-12H,9H2,1-4H3,(H,19,24)(H,20,23)
InChIKeyWWOVQUCFZVNOOM-UHFFFAOYSA-N
XLogP3.15
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide?
The IUPAC name of 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide (CID 88654008) is 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide.
What is the SMILES notation for 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide?
The canonical SMILES for 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide is CC(=O)C(C)C(C)C(=S)Nc1ccc(C2=NNC(=O)CC2C)cc1.
What is the InChIKey of 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide?
The InChIKey is WWOVQUCFZVNOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-10-9-16(23)20-21-17(10)14-5-7-15(8-6-14)19-18(24)12(3)11(2)13(4)22/h5-8,10-12H,9H2,1-4H3,(H,19,24)(H,20,23).
What are the key properties of 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide?
2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide has a molecular weight of 345.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-oxopentanethioamide is sourced from PubChem (CID 88654008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).