2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

C15H27N3O2S — CID 114398991

IUPAC2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESCCC(CC)(CS)Cn1ncc(N(C)CCOC)cc1=O
InChIInChI=1S/C15H27N3O2S/c1-5-15(6-2,12-21)11-18-14(19)9-13(10-16-18)17(3)7-8-20-4/h9-10,21H,5-8,11-12H2,1-4H3
InChIKeyXHGWVQKGDNFEBU-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.06
Rot. Bonds9

About 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one

2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (PubChem CID 114398991) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
PubChem CID114398991
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
SMILESCCC(CC)(CS)Cn1ncc(N(C)CCOC)cc1=O
InChIInChI=1S/C15H27N3O2S/c1-5-15(6-2,12-21)11-18-14(19)9-13(10-16-18)17(3)7-8-20-4/h9-10,21H,5-8,11-12H2,1-4H3
InChIKeyXHGWVQKGDNFEBU-UHFFFAOYSA-N
XLogP2.06
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-diethoxyethyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396159
2-but-3-ynyl-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396760
2-(2-amino-3,3-dimethylbutyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394768
2-[2-(2-chloroethoxy)ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394318
2-[2-(2-aminoethoxy)ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 103482433
2-[(5-bromo-3-pyridinyl)methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396921
2-(5-amino-4,4-dimethylpentyl)-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114393723
2-[2-[2-(dimethylamino)ethylamino]ethyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114397564
3-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylpropanenitrile
CID 114395681
2-[(4-bromophenyl)methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396920
2-[(4-iodophenyl)methyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114396924
2-[3-(ethylamino)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one
CID 114394754

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The IUPAC name of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one (CID 114398991) is 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The canonical SMILES for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is CCC(CC)(CS)Cn1ncc(N(C)CCOC)cc1=O.
What is the InChIKey of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
The InChIKey is XHGWVQKGDNFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-5-15(6-2,12-21)11-18-14(19)9-13(10-16-18)17(3)7-8-20-4/h9-10,21H,5-8,11-12H2,1-4H3.
What are the key properties of 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one?
2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one has a molecular weight of 313.47 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-2-(sulfanylmethyl)butyl]-5-[2-methoxyethyl(methyl)amino]pyridazin-3-one is sourced from PubChem (CID 114398991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).