5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide

C11H17N3O2S — CID 63271394

IUPAC5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide
SMILESCc1c(C)c(=O)n(CCCCC(N)=S)[nH]c1=O
InChIInChI=1S/C11H17N3O2S/c1-7-8(2)11(16)14(13-10(7)15)6-4-3-5-9(12)17/h3-6H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyYMFHSRBMXKWKGU-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.61
Rot. Bonds5

About 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide

5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide (PubChem CID 63271394) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide.

Molecular Properties

Compound Name5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide
PubChem CID63271394
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide
SMILESCc1c(C)c(=O)n(CCCCC(N)=S)[nH]c1=O
InChIInChI=1S/C11H17N3O2S/c1-7-8(2)11(16)14(13-10(7)15)6-4-3-5-9(12)17/h3-6H2,1-2H3,(H2,12,17)(H,13,15)
InChIKeyYMFHSRBMXKWKGU-UHFFFAOYSA-N
XLogP0.61
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide?
The IUPAC name of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide (CID 63271394) is 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide.
What is the SMILES notation for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide?
The canonical SMILES for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide is Cc1c(C)c(=O)n(CCCCC(N)=S)[nH]c1=O.
What is the InChIKey of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide?
The InChIKey is YMFHSRBMXKWKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-7-8(2)11(16)14(13-10(7)15)6-4-3-5-9(12)17/h3-6H2,1-2H3,(H2,12,17)(H,13,15).
What are the key properties of 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide?
5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide has a molecular weight of 255.34 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)pentanethioamide is sourced from PubChem (CID 63271394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).