5,6-diethyl-3-propoxypyridazine-4-carbothioamide

C12H19N3OS — CID 80512775

IUPAC5,6-diethyl-3-propoxypyridazine-4-carbothioamide
SMILESCCCOc1nnc(CC)c(CC)c1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-4-7-16-12-10(11(13)17)8(5-2)9(6-3)14-15-12/h4-7H2,1-3H3,(H2,13,17)
InChIKeyIJESDTVOCJUQEI-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.02
Rot. Bonds6

About 5,6-diethyl-3-propoxypyridazine-4-carbothioamide

5,6-diethyl-3-propoxypyridazine-4-carbothioamide (PubChem CID 80512775) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 5,6-diethyl-3-propoxypyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-propoxypyridazine-4-carbothioamide
PubChem CID80512775
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name5,6-diethyl-3-propoxypyridazine-4-carbothioamide
SMILESCCCOc1nnc(CC)c(CC)c1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-4-7-16-12-10(11(13)17)8(5-2)9(6-3)14-15-12/h4-7H2,1-3H3,(H2,13,17)
InChIKeyIJESDTVOCJUQEI-UHFFFAOYSA-N
XLogP2.02
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carboximidamide
CID 61091788
3-(3,4-Difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61096470
3-(2,4-Difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61097257
3-(2-Fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098480
3-(4-Fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098665
3-(3-Fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098671
[5,6-Dimethyl-3-(2,2,2-trifluoroethoxy)pyridazin-4-yl]methanamine
CID 61098831
5,6-Dimethyl-3-(2,2,2-trifluoroethoxy)pyridazine-4-carbothioamide
CID 61098848
3-(3,5-Difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 62786167
3-(2,3-Difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 63038685
3-(2,5-Difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 63269511
3-[(2-Fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
CID 63936940

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-propoxypyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-propoxypyridazine-4-carbothioamide (CID 80512775) is 5,6-diethyl-3-propoxypyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-propoxypyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-propoxypyridazine-4-carbothioamide is CCCOc1nnc(CC)c(CC)c1C(N)=S.
What is the InChIKey of 5,6-diethyl-3-propoxypyridazine-4-carbothioamide?
The InChIKey is IJESDTVOCJUQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-7-16-12-10(11(13)17)8(5-2)9(6-3)14-15-12/h4-7H2,1-3H3,(H2,13,17).
What are the key properties of 5,6-diethyl-3-propoxypyridazine-4-carbothioamide?
5,6-diethyl-3-propoxypyridazine-4-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-propoxypyridazine-4-carbothioamide is sourced from PubChem (CID 80512775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).