5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide

C14H15N3OS — CID 61098664

IUPAC5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide
SMILESCc1ccccc1Oc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C14H15N3OS/c1-8-6-4-5-7-11(8)18-14-12(13(15)19)9(2)10(3)16-17-14/h4-7H,1-3H3,(H2,15,19)
InChIKeyRCQQPYCOLYPQAL-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.83
Rot. Bonds3

About 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide

5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide (PubChem CID 61098664) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide
PubChem CID61098664
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide
SMILESCc1ccccc1Oc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C14H15N3OS/c1-8-6-4-5-7-11(8)18-14-12(13(15)19)9(2)10(3)16-17-14/h4-7H,1-3H3,(H2,15,19)
InChIKeyRCQQPYCOLYPQAL-UHFFFAOYSA-N
XLogP2.83
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.83
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-(3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098671
3-[4-(hydroxymethyl)phenoxy]-5,6-dimethylpyridazine-4-carbothioamide
CID 61229528
5,6-dimethyl-3-propan-2-yloxypyridazine-4-carbothioamide
CID 61097067
3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 82716797
3-(2-fluorophenoxy)-N'-hydroxy-5,6-dimethylpyridazine-4-carboximidamide
CID 136924854
3-(2-chlorophenoxy)-5,6-dimethylpyridazine-4-carboximidamide
CID 61090482
4-(2-methylphenoxy)benzenecarbothioamide
CID 20985850
3-(2-methoxy-N-methylanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 62002641
5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide
CID 54966765
2-(2,3-dimethylphenoxy)-4,6-dimethylpyridine-3-carbothioamide
CID 61176715
6-(2-methylphenoxy)pyridine-2-carbothioamide
CID 64596092

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide (CID 61098664) is 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide is Cc1ccccc1Oc1nnc(C)c(C)c1C(N)=S.
What is the InChIKey of 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide?
The InChIKey is RCQQPYCOLYPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-8-6-4-5-7-11(8)18-14-12(13(15)19)9(2)10(3)16-17-14/h4-7H,1-3H3,(H2,15,19).
What are the key properties of 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide has a molecular weight of 273.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide is sourced from PubChem (CID 61098664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).