3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide

C14H14ClN3OS — CID 65126357

IUPAC3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(OCc2ccc(Cl)cc2)c(C(N)=S)c1C
InChIInChI=1S/C14H14ClN3OS/c1-8-9(2)17-18-14(12(8)13(16)20)19-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H2,16,20)
InChIKeyZHEKLJCDAZZHDA-UHFFFAOYSA-N
MW307.81 g/mol
LogP2.96
Rot. Bonds4

About 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide

3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 65126357) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID65126357
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(OCc2ccc(Cl)cc2)c(C(N)=S)c1C
InChIInChI=1S/C14H14ClN3OS/c1-8-9(2)17-18-14(12(8)13(16)20)19-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H2,16,20)
InChIKeyZHEKLJCDAZZHDA-UHFFFAOYSA-N
XLogP2.96
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 52.96
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

5,6-dimethyl-3-(thiophen-2-ylmethoxy)pyridazine-4-carbothioamide
CID 54966765
2-[(4-chlorophenyl)methoxy]pyridine-3-carbothioamide
CID 65126643
3-(3-chlorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 61098668
3-(4-chloro-3-fluorophenoxy)-5,6-dimethylpyridazine-4-carbothioamide
CID 82716797
4-chloro-6-[(4-chlorophenyl)methoxy]-5-methylpyrimidine
CID 65126013
5,6-dimethyl-3-(2-methylphenoxy)pyridazine-4-carbothioamide
CID 61098664
5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide
CID 115488934
5,6-dimethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazine-4-carbothioamide
CID 61097252
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888
4-[(4-chlorophenyl)methoxy]-2,3-dimethylbenzamide
CID 23219702
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
3-[(4-aminophenyl)methoxy]-5,6-dimethylpyridazine-4-carbonitrile
CID 80514507

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide (CID 65126357) is 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(OCc2ccc(Cl)cc2)c(C(N)=S)c1C.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is ZHEKLJCDAZZHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-8-9(2)17-18-14(12(8)13(16)20)19-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H2,16,20).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 307.81 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 65126357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).