3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide

C13H22N4S — CID 80515568

IUPAC3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(SC(C)CC)nnc(CC)c1CC
InChIInChI=1S/C13H22N4S/c1-5-8(4)18-13-11(12(14)15)9(6-2)10(7-3)16-17-13/h8H,5-7H2,1-4H3,(H3,14,15)
InChIKeyRFRFOILJMYUZSX-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.78
Rot. Bonds6

About 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide

3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide (PubChem CID 80515568) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide
PubChem CID80515568
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(SC(C)CC)nnc(CC)c1CC
InChIInChI=1S/C13H22N4S/c1-5-8(4)18-13-11(12(14)15)9(6-2)10(7-3)16-17-13/h8H,5-7H2,1-4H3,(H3,14,15)
InChIKeyRFRFOILJMYUZSX-UHFFFAOYSA-N
XLogP2.78
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide?
The IUPAC name of 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide (CID 80515568) is 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide.
What is the SMILES notation for 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide?
The canonical SMILES for 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide is [H]/N=C(\N)c1c(SC(C)CC)nnc(CC)c1CC.
What is the InChIKey of 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide?
The InChIKey is RFRFOILJMYUZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-5-8(4)18-13-11(12(14)15)9(6-2)10(7-3)16-17-13/h8H,5-7H2,1-4H3,(H3,14,15).
What are the key properties of 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide?
3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide has a molecular weight of 266.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide is sourced from PubChem (CID 80515568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).