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

C10H15N3O2S — CID 63270736

IUPAC3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide
SMILESCc1c(C)c(=O)n(CC(C)C(N)=S)[nH]c1=O
InChIInChI=1S/C10H15N3O2S/c1-5(8(11)16)4-13-10(15)7(3)6(2)9(14)12-13/h5H,4H2,1-3H3,(H2,11,16)(H,12,14)
InChIKeyYKASUUTWUXKSKO-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.08
Rot. Bonds3

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

3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide (PubChem CID 63270736) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide
PubChem CID63270736
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide
SMILESCc1c(C)c(=O)n(CC(C)C(N)=S)[nH]c1=O
InChIInChI=1S/C10H15N3O2S/c1-5(8(11)16)4-13-10(15)7(3)6(2)9(14)12-13/h5H,4H2,1-3H3,(H2,11,16)(H,12,14)
InChIKeyYKASUUTWUXKSKO-UHFFFAOYSA-N
XLogP0.08
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.08
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)-2-methylpropanethioamide?
The IUPAC name of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide (CID 63270736) is 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide is Cc1c(C)c(=O)n(CC(C)C(N)=S)[nH]c1=O.
What is the InChIKey of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide?
The InChIKey is YKASUUTWUXKSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-5(8(11)16)4-13-10(15)7(3)6(2)9(14)12-13/h5H,4H2,1-3H3,(H2,11,16)(H,12,14).
What are the key properties of 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide?
3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanethioamide has a molecular weight of 241.32 g/mol, XLogP of 0.08, 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)-2-methylpropanethioamide is sourced from PubChem (CID 63270736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).