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

C15H17FN4S — CID 61096847

IUPAC3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCCc2ccc(F)cc2)c(C(N)=S)c1C
InChIInChI=1S/C15H17FN4S/c1-9-10(2)19-20-15(13(9)14(17)21)18-8-7-11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyVPATXUWFKQBDAE-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.52
Rot. Bonds5

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

3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide (PubChem CID 61096847) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
PubChem CID61096847
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide
SMILESCc1nnc(NCCc2ccc(F)cc2)c(C(N)=S)c1C
InChIInChI=1S/C15H17FN4S/c1-9-10(2)19-20-15(13(9)14(17)21)18-8-7-11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyVPATXUWFKQBDAE-UHFFFAOYSA-N
XLogP2.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide (CID 61096847) is 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide is Cc1nnc(NCCc2ccc(F)cc2)c(C(N)=S)c1C.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
The InChIKey is VPATXUWFKQBDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c1-9-10(2)19-20-15(13(9)14(17)21)18-8-7-11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide?
3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide has a molecular weight of 304.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbothioamide is sourced from PubChem (CID 61096847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).