2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one

C13H23N3OS — CID 103221727

IUPAC2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one
SMILESCCSCCCn1ncc(NCC(C)C)cc1=O
InChIInChI=1S/C13H23N3OS/c1-4-18-7-5-6-16-13(17)8-12(10-15-16)14-9-11(2)3/h8,10-11,14H,4-7,9H2,1-3H3
InChIKeyQNBJFNRCKBUUOW-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.45
Rot. Bonds8

About 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one

2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one (PubChem CID 103221727) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one
PubChem CID103221727
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one
SMILESCCSCCCn1ncc(NCC(C)C)cc1=O
InChIInChI=1S/C13H23N3OS/c1-4-18-7-5-6-16-13(17)8-12(10-15-16)14-9-11(2)3/h8,10-11,14H,4-7,9H2,1-3H3
InChIKeyQNBJFNRCKBUUOW-UHFFFAOYSA-N
XLogP2.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one?
The IUPAC name of 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one (CID 103221727) is 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one is CCSCCCn1ncc(NCC(C)C)cc1=O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one?
The InChIKey is QNBJFNRCKBUUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-18-7-5-6-16-13(17)8-12(10-15-16)14-9-11(2)3/h8,10-11,14H,4-7,9H2,1-3H3.
What are the key properties of 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one?
2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one has a molecular weight of 269.41 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)-5-(2-methylpropylamino)pyridazin-3-one is sourced from PubChem (CID 103221727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).