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

C12H19N3O2S — CID 65248826

IUPAC4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide
SMILESCc1c(C)c(=O)n(CCC(C)(C)C(N)=S)[nH]c1=O
InChIInChI=1S/C12H19N3O2S/c1-7-8(2)10(17)15(14-9(7)16)6-5-12(3,4)11(13)18/h5-6H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyFCKFIBBJRFAKOT-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.86
Rot. Bonds4

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

4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide (PubChem CID 65248826) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide
PubChem CID65248826
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide
SMILESCc1c(C)c(=O)n(CCC(C)(C)C(N)=S)[nH]c1=O
InChIInChI=1S/C12H19N3O2S/c1-7-8(2)10(17)15(14-9(7)16)6-5-12(3,4)11(13)18/h5-6H2,1-4H3,(H2,13,18)(H,14,16)
InChIKeyFCKFIBBJRFAKOT-UHFFFAOYSA-N
XLogP0.86
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide 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 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide (CID 65248826) is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide is Cc1c(C)c(=O)n(CCC(C)(C)C(N)=S)[nH]c1=O.
What is the InChIKey of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide?
The InChIKey is FCKFIBBJRFAKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-7-8(2)10(17)15(14-9(7)16)6-5-12(3,4)11(13)18/h5-6H2,1-4H3,(H2,13,18)(H,14,16).
What are the key properties of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide?
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide has a molecular weight of 269.37 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).