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

C10H15N3O2S — CID 63271395

IUPAC4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
SMILESCc1c(C)c(=O)n(CCCC(N)=S)[nH]c1=O
InChIInChI=1S/C10H15N3O2S/c1-6-7(2)10(15)13(12-9(6)14)5-3-4-8(11)16/h3-5H2,1-2H3,(H2,11,16)(H,12,14)
InChIKeyNPYIMGINAWKOGV-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.22
Rot. Bonds4

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

4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide (PubChem CID 63271395) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide.

Molecular Properties

Compound Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
PubChem CID63271395
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide
SMILESCc1c(C)c(=O)n(CCCC(N)=S)[nH]c1=O
InChIInChI=1S/C10H15N3O2S/c1-6-7(2)10(15)13(12-9(6)14)5-3-4-8(11)16/h3-5H2,1-2H3,(H2,11,16)(H,12,14)
InChIKeyNPYIMGINAWKOGV-UHFFFAOYSA-N
XLogP0.22
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.22
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 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
The IUPAC name of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide (CID 63271395) is 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide.
What is the SMILES notation for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
The canonical SMILES for 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide is Cc1c(C)c(=O)n(CCCC(N)=S)[nH]c1=O.
What is the InChIKey of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
The InChIKey is NPYIMGINAWKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-6-7(2)10(15)13(12-9(6)14)5-3-4-8(11)16/h3-5H2,1-2H3,(H2,11,16)(H,12,14).
What are the key properties of 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide?
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanethioamide has a molecular weight of 241.32 g/mol, XLogP of 0.22, 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)butanethioamide is sourced from PubChem (CID 63271395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).