3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide

C16H24N4S — CID 80511539

IUPAC3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide
SMILESCCc1nnc(NC2CC3CCC2C3)c(C(N)=S)c1CC
InChIInChI=1S/C16H24N4S/c1-3-11-12(4-2)19-20-16(14(11)15(17)21)18-13-8-9-5-6-10(13)7-9/h9-10,13H,3-8H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyOMRSTXNJQSVJIG-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.84
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide

3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide (PubChem CID 80511539) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide
PubChem CID80511539
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide
SMILESCCc1nnc(NC2CC3CCC2C3)c(C(N)=S)c1CC
InChIInChI=1S/C16H24N4S/c1-3-11-12(4-2)19-20-16(14(11)15(17)21)18-13-8-9-5-6-10(13)7-9/h9-10,13H,3-8H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyOMRSTXNJQSVJIG-UHFFFAOYSA-N
XLogP2.84
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.84
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-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide (CID 80511539) is 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide is CCc1nnc(NC2CC3CCC2C3)c(C(N)=S)c1CC.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide?
The InChIKey is OMRSTXNJQSVJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-3-11-12(4-2)19-20-16(14(11)15(17)21)18-13-8-9-5-6-10(13)7-9/h9-10,13H,3-8H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide?
3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylamino)-5,6-diethylpyridazine-4-carbothioamide is sourced from PubChem (CID 80511539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).