3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide

C14H14FN3OS — CID 63936940

IUPAC3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(OCc2ccccc2F)c(C(N)=S)c1C
InChIInChI=1S/C14H14FN3OS/c1-8-9(2)17-18-14(12(8)13(16)20)19-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,20)
InChIKeySDYYMMWWBZEFDC-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.45
Rot. Bonds4

About 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide

3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 63936940) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID63936940
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(OCc2ccccc2F)c(C(N)=S)c1C
InChIInChI=1S/C14H14FN3OS/c1-8-9(2)17-18-14(12(8)13(16)20)19-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,20)
InChIKeySDYYMMWWBZEFDC-UHFFFAOYSA-N
XLogP2.45
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.45
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-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide (CID 63936940) is 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(OCc2ccccc2F)c(C(N)=S)c1C.
What is the InChIKey of 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is SDYYMMWWBZEFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-8-9(2)17-18-14(12(8)13(16)20)19-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H2,16,20).
What are the key properties of 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide?
3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 291.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methoxy]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 63936940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).