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

C15H26N4S — CID 63518380

IUPAC5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCCCCCC(C)Nc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C15H26N4S/c1-5-6-7-8-9-10(2)17-15-13(14(16)20)11(3)12(4)18-19-15/h10H,5-9H2,1-4H3,(H2,16,20)(H,17,19)
InChIKeyHLZCIKAMYJOAGI-UHFFFAOYSA-N
MW294.47 g/mol
LogP3.50
Rot. Bonds8

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

5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide (PubChem CID 63518380) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide
PubChem CID63518380
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCCCCCC(C)Nc1nnc(C)c(C)c1C(N)=S
InChIInChI=1S/C15H26N4S/c1-5-6-7-8-9-10(2)17-15-13(14(16)20)11(3)12(4)18-19-15/h10H,5-9H2,1-4H3,(H2,16,20)(H,17,19)
InChIKeyHLZCIKAMYJOAGI-UHFFFAOYSA-N
XLogP3.50
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide
CID 80511129
3-[1-(dimethylamino)propan-2-ylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 82937928
1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide
CID 63756698
2-(octan-2-ylamino)pyridine-3-carbothioamide
CID 63518030
3-(2,3-dimethylbutylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 64598722
5,6-diethyl-3-(pentan-2-ylamino)pyridazine-4-carbothioamide
CID 80510877
6-hydrazinyl-2,5-dimethyl-N-octan-2-ylpyrimidin-4-amine
CID 80897483
tetradecan-2-ylthiourea
CID 21132755
3-(2,2-difluoroethylamino)-5,6-dimethylpyridazine-4-carbothioamide
CID 115407225
5,6-dimethyl-3-(2-propan-2-yloxyethylamino)pyridazine-4-carbothioamide
CID 104761787
5,6-dimethyl-3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010142
6-chloro-N-hexan-2-yl-4,5-dimethylpyridazin-3-amine
CID 63271524

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide (CID 63518380) is 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide is CCCCCCC(C)Nc1nnc(C)c(C)c1C(N)=S.
What is the InChIKey of 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide?
The InChIKey is HLZCIKAMYJOAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-5-6-7-8-9-10(2)17-15-13(14(16)20)11(3)12(4)18-19-15/h10H,5-9H2,1-4H3,(H2,16,20)(H,17,19).
What are the key properties of 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide?
5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide has a molecular weight of 294.47 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 63518380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).