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

C13H11ClFN3OS — CID 82716797

IUPAC3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2ccc(Cl)c(F)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H11ClFN3OS/c1-6-7(2)17-18-13(11(6)12(16)20)19-8-3-4-9(14)10(15)5-8/h3-5H,1-2H3,(H2,16,20)
InChIKeyPLFQZCOEFGLNDX-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.31
Rot. Bonds3

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

3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 82716797) has the molecular formula C13H11ClFN3OS and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID82716797
Molecular FormulaC13H11ClFN3OS
Molecular Weight311.77 g/mol
Exact Mass311.03
IUPAC Name3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2ccc(Cl)c(F)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H11ClFN3OS/c1-6-7(2)17-18-13(11(6)12(16)20)19-8-3-4-9(14)10(15)5-8/h3-5H,1-2H3,(H2,16,20)
InChIKeyPLFQZCOEFGLNDX-UHFFFAOYSA-N
XLogP3.31
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.31
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-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (CID 82716797) is 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(Oc2ccc(Cl)c(F)c2)c(C(N)=S)c1C.
What is the InChIKey of 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is PLFQZCOEFGLNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3OS/c1-6-7(2)17-18-13(11(6)12(16)20)19-8-3-4-9(14)10(15)5-8/h3-5H,1-2H3,(H2,16,20).
What are the key properties of 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 311.77 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 82716797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).