2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide

C10H15N3OS — CID 65249293

IUPAC2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide
SMILESCC(C)(CCn1ncccc1=O)C(N)=S
InChIInChI=1S/C10H15N3OS/c1-10(2,9(11)15)5-7-13-8(14)4-3-6-12-13/h3-4,6H,5,7H2,1-2H3,(H2,11,15)
InChIKeyHXGDSOZRJGZSLW-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.95
Rot. Bonds4

About 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide

2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide (PubChem CID 65249293) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide
PubChem CID65249293
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide
SMILESCC(C)(CCn1ncccc1=O)C(N)=S
InChIInChI=1S/C10H15N3OS/c1-10(2,9(11)15)5-7-13-8(14)4-3-6-12-13/h3-4,6H,5,7H2,1-2H3,(H2,11,15)
InChIKeyHXGDSOZRJGZSLW-UHFFFAOYSA-N
XLogP0.95
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide 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 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide?
The IUPAC name of 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide (CID 65249293) is 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide is CC(C)(CCn1ncccc1=O)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is HXGDSOZRJGZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-10(2,9(11)15)5-7-13-8(14)4-3-6-12-13/h3-4,6H,5,7H2,1-2H3,(H2,11,15).
What are the key properties of 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide?
2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 225.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide is sourced from PubChem (CID 65249293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).