5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide

C12H13N3OS2 — CID 54966765

IUPAC5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OCc2cccs2)c(C(N)=S)c1C
InChIInChI=1S/C12H13N3OS2/c1-7-8(2)14-15-12(10(7)11(13)17)16-6-9-4-3-5-18-9/h3-5H,6H2,1-2H3,(H2,13,17)
InChIKeyGMJJFXPQUJEGTK-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.37
Rot. Bonds4

About 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide

5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide (PubChem CID 54966765) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide
PubChem CID54966765
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide
SMILESCc1nnc(OCc2cccs2)c(C(N)=S)c1C
InChIInChI=1S/C12H13N3OS2/c1-7-8(2)14-15-12(10(7)11(13)17)16-6-9-4-3-5-18-9/h3-5H,6H2,1-2H3,(H2,13,17)
InChIKeyGMJJFXPQUJEGTK-UHFFFAOYSA-N
XLogP2.37
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide
CID 61098664
5-methyl-6-(thiophen-2-ylmethoxy)pyridin-3-amine
CID 62475410
1-chloro-4-(thiophen-2-ylmethoxy)phthalazine
CID 55041274
5-methyl-2-propan-2-yl-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80990262
5-amino-2-(thiophen-2-ylmethoxy)pyridine-3-carboxamide
CID 54966607
[3-(thiophen-2-ylmethoxy)pyrazin-2-yl]methanamine
CID 62684174
3-(thiophen-2-ylmethoxymethyl)pyridine-2-carbothioamide
CID 62894465
3-bromo-5-methyl-2-(thiophen-2-ylmethoxy)pyridine
CID 105368297
[2-tert-butyl-5-methyl-6-(thiophen-2-ylmethoxy)pyrimidin-4-yl]hydrazine
CID 81000733
5,6-dimethyl-3-(4-methylpentan-2-yloxy)pyridazine-4-carbothioamide
CID 61097071
3,6-dichloro-5-(thiophen-2-ylmethoxy)-1,2,4-triazine
CID 81036270
5-methyl-N-propyl-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80872234

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide (CID 54966765) is 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide is Cc1nnc(OCc2cccs2)c(C(N)=S)c1C.
What is the InChIKey of 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide?
The InChIKey is GMJJFXPQUJEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-7-8(2)14-15-12(10(7)11(13)17)16-6-9-4-3-5-18-9/h3-5H,6H2,1-2H3,(H2,13,17).
What are the key properties of 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide has a molecular weight of 279.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 54966765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).