6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide

C12H19N3O2S — CID 82443730

IUPAC6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide
SMILESCOCCn1nc(C(C)(C)C)cc(C(N)=S)c1=O
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)9-7-8(10(13)18)11(16)15(14-9)5-6-17-4/h7H,5-6H2,1-4H3,(H2,13,18)
InChIKeyOMUBQLUVRKHFEG-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.82
Rot. Bonds4

About 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide

6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide (PubChem CID 82443730) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide.

Molecular Properties

Compound Name6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide
PubChem CID82443730
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide
SMILESCOCCn1nc(C(C)(C)C)cc(C(N)=S)c1=O
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)9-7-8(10(13)18)11(16)15(14-9)5-6-17-4/h7H,5-6H2,1-4H3,(H2,13,18)
InChIKeyOMUBQLUVRKHFEG-UHFFFAOYSA-N
XLogP0.82
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide?
The IUPAC name of 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide (CID 82443730) is 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide.
What is the SMILES notation for 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide?
The canonical SMILES for 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide is COCCn1nc(C(C)(C)C)cc(C(N)=S)c1=O.
What is the InChIKey of 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide?
The InChIKey is OMUBQLUVRKHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)9-7-8(10(13)18)11(16)15(14-9)5-6-17-4/h7H,5-6H2,1-4H3,(H2,13,18).
What are the key properties of 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide?
6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide has a molecular weight of 269.37 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-methoxyethyl)-3-oxopyridazine-4-carbothioamide is sourced from PubChem (CID 82443730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).