2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide

C13H15N5S — CID 106896306

IUPAC2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1cc(NCc2cccnn2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H15N5S/c1-8-6-11(12(13(14)19)9(2)17-8)15-7-10-4-3-5-16-18-10/h3-6H,7H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyIUHKONKEGBUBGI-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.73
Rot. Bonds4

About 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide

2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide (PubChem CID 106896306) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
PubChem CID106896306
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide
SMILESCc1cc(NCc2cccnn2)c(C(N)=S)c(C)n1
InChIInChI=1S/C13H15N5S/c1-8-6-11(12(13(14)19)9(2)17-8)15-7-10-4-3-5-16-18-10/h3-6H,7H2,1-2H3,(H2,14,19)(H,15,17)
InChIKeyIUHKONKEGBUBGI-UHFFFAOYSA-N
XLogP1.73
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-(pyridin-3-ylmethylamino)pyridine-3-carbothioamide
CID 81053983
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050
2-hydrazinyl-6-methyl-N-(pyridazin-3-ylmethyl)pyrimidin-4-amine
CID 106898307
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 106372577
4-[(5-bromothiophen-2-yl)methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81054915
2,6-dimethyl-4-(2-phenylpropylamino)pyridine-3-carbothioamide
CID 104591581
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
4-[2-(dimethylamino)ethylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060049
4-anilino-2,6-dimethylpyridine-3-carbothioamide
CID 81060687
2,6-dimethyl-4-(2-methylbutylamino)pyridine-3-carbothioamide
CID 81054421
2,6-dimethyl-4-(octylamino)pyridine-3-carbothioamide
CID 115568255
2,6-dimethyl-4-(3-methylsulfanylpropylamino)pyridine-3-carbothioamide
CID 81053938

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide (CID 106896306) is 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide is Cc1cc(NCc2cccnn2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide?
The InChIKey is IUHKONKEGBUBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-8-6-11(12(13(14)19)9(2)17-8)15-7-10-4-3-5-16-18-10/h3-6H,7H2,1-2H3,(H2,14,19)(H,15,17).
What are the key properties of 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide has a molecular weight of 273.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(pyridazin-3-ylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 106896306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).