3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide

C13H12FN3OS — CID 61098671

IUPAC3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2cccc(F)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H12FN3OS/c1-7-8(2)16-17-13(11(7)12(15)19)18-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H2,15,19)
InChIKeyCCLVPUVWVKHQAR-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.66
Rot. Bonds3

About 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide

3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61098671) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61098671
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2cccc(F)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H12FN3OS/c1-7-8(2)16-17-13(11(7)12(15)19)18-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H2,15,19)
InChIKeyCCLVPUVWVKHQAR-UHFFFAOYSA-N
XLogP2.66
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.66
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

3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098668
3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 82716797
4-(3-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide
CID 81054224
1-(3-fluorophenoxy)-4-methylphthalazine
CID 20971235
5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide
CID 61098664
3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide
CID 61229528
5,6-dimethyl-3-(3-methylphenoxy)pyridazine-4-carboximidamide
CID 61090670
3-(3-chlorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924866
3-[3-(dimethylamino)phenoxy]-5,6-dimethylpyridazine-4-carboximidamide
CID 61229676
6-(3-fluorophenoxy)pyridine-2-carbothioamide
CID 64593749
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
5,6-dimethyl-3-propan-2-yloxypyridazine-4-carbothioamide
CID 61097067

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (CID 61098671) is 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(Oc2cccc(F)c2)c(C(N)=S)c1C.
What is the InChIKey of 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is CCLVPUVWVKHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-7-8(2)16-17-13(11(7)12(15)19)18-10-5-3-4-9(14)6-10/h3-6H,1-2H3,(H2,15,19).
What are the key properties of 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 277.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61098671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).