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

C13H12ClN3OS — CID 61098668

IUPAC3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2cccc(Cl)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H12ClN3OS/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)
InChIKeyABLFIYGKRUYUKI-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.17
Rot. Bonds3

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

3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61098668) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61098668
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(Oc2cccc(Cl)c2)c(C(N)=S)c1C
InChIInChI=1S/C13H12ClN3OS/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)
InChIKeyABLFIYGKRUYUKI-UHFFFAOYSA-N
XLogP3.17
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.17
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)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924866
3-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098671
3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 82716797
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-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
CID 65126357
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511
2-(3-chlorophenoxy)-6-fluorobenzenecarbothioamide
CID 79519511
3-(3,4-dichlorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924935
ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
CID 162357623
3-[3-(dimethylamino)phenoxy]-5,6-dimethylpyridazine-4-carboximidamide
CID 61229676

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide (CID 61098668) is 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(Oc2cccc(Cl)c2)c(C(N)=S)c1C.
What is the InChIKey of 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is ABLFIYGKRUYUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/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-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide?
3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 293.78 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61098668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).