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

C13H11F2N3OS — CID 62786167

IUPAC3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2cc(F)cc(F)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H11F2N3OS/c1-6-7(2)17-18-13(11(6)12(16)20)19-10-4-8(14)3-9(15)5-10/h3-5H,1-2H3,(H2,16,20)
InChIKeyKFOCBRHYUBCIHY-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.80
Rot. Bonds3

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

3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 62786167) has the molecular formula C13H11F2N3OS and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID62786167
Molecular FormulaC13H11F2N3OS
Molecular Weight295.31 g/mol
Exact Mass295.06
IUPAC Name3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2cc(F)cc(F)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H11F2N3OS/c1-6-7(2)17-18-13(11(6)12(16)20)19-10-4-8(14)3-9(15)5-10/h3-5H,1-2H3,(H2,16,20)
InChIKeyKFOCBRHYUBCIHY-UHFFFAOYSA-N
XLogP2.80
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (CID 62786167) is 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(Oc2cc(F)cc(F)c2)c(C(N)=S)c1C.
What is the InChIKey of 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is KFOCBRHYUBCIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS/c1-6-7(2)17-18-13(11(6)12(16)20)19-10-4-8(14)3-9(15)5-10/h3-5H,1-2H3,(H2,16,20).
What are the key properties of 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 295.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 62786167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).