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

C9H13N3O2S — CID 63270730

IUPAC3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
SMILESCc1c(C)c(=O)n(CCC(N)=S)[nH]c1=O
InChIInChI=1S/C9H13N3O2S/c1-5-6(2)9(14)12(11-8(5)13)4-3-7(10)15/h3-4H2,1-2H3,(H2,10,15)(H,11,13)
InChIKeyBFGRSVAJIAPTOL-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.17
Rot. Bonds3

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

3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide (PubChem CID 63270730) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
PubChem CID63270730
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide
SMILESCc1c(C)c(=O)n(CCC(N)=S)[nH]c1=O
InChIInChI=1S/C9H13N3O2S/c1-5-6(2)9(14)12(11-8(5)13)4-3-7(10)15/h3-4H2,1-2H3,(H2,10,15)(H,11,13)
InChIKeyBFGRSVAJIAPTOL-UHFFFAOYSA-N
XLogP-0.17
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.17
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 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
The IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide (CID 63270730) is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide is Cc1c(C)c(=O)n(CCC(N)=S)[nH]c1=O.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
The InChIKey is BFGRSVAJIAPTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5-6(2)9(14)12(11-8(5)13)4-3-7(10)15/h3-4H2,1-2H3,(H2,10,15)(H,11,13).
What are the key properties of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide?
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide has a molecular weight of 227.29 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanethioamide is sourced from PubChem (CID 63270730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).