5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide

C16H28N4S — CID 80511129

IUPAC5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCCCCC(C)Nc1nnc(CC)c(CC)c1C(N)=S
InChIInChI=1S/C16H28N4S/c1-5-8-9-10-11(4)18-16-14(15(17)21)12(6-2)13(7-3)19-20-16/h11H,5-10H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyXLVVBJQSESOLIE-UHFFFAOYSA-N
MW308.50 g/mol
LogP3.62
Rot. Bonds9

About 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide

5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide (PubChem CID 80511129) has the molecular formula C16H28N4S and a molecular weight of 308.50 g/mol. Its IUPAC name is 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide
PubChem CID80511129
Molecular FormulaC16H28N4S
Molecular Weight308.50 g/mol
Exact Mass308.20
IUPAC Name5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide
SMILESCCCCCC(C)Nc1nnc(CC)c(CC)c1C(N)=S
InChIInChI=1S/C16H28N4S/c1-5-8-9-10-11(4)18-16-14(15(17)21)12(6-2)13(7-3)19-20-16/h11H,5-10H2,1-4H3,(H2,17,21)(H,18,20)
InChIKeyXLVVBJQSESOLIE-UHFFFAOYSA-N
XLogP3.62
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 53.62
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'}

Analyze 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide (CID 80511129) is 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide is CCCCCC(C)Nc1nnc(CC)c(CC)c1C(N)=S.
What is the InChIKey of 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide?
The InChIKey is XLVVBJQSESOLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S/c1-5-8-9-10-11(4)18-16-14(15(17)21)12(6-2)13(7-3)19-20-16/h11H,5-10H2,1-4H3,(H2,17,21)(H,18,20).
What are the key properties of 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide?
5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide has a molecular weight of 308.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide is sourced from PubChem (CID 80511129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).