5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one

C14H23N3OS — CID 114399059

IUPAC5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
SMILESCCN(CC)c1cnn(CC2(CS)CCC2)c(=O)c1
InChIInChI=1S/C14H23N3OS/c1-3-16(4-2)12-8-13(18)17(15-9-12)10-14(11-19)6-5-7-14/h8-9,19H,3-7,10-11H2,1-2H3
InChIKeyWCSGVBHSDJVMIO-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.19
Rot. Bonds6

About 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one

5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one (PubChem CID 114399059) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
PubChem CID114399059
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
SMILESCCN(CC)c1cnn(CC2(CS)CCC2)c(=O)c1
InChIInChI=1S/C14H23N3OS/c1-3-16(4-2)12-8-13(18)17(15-9-12)10-14(11-19)6-5-7-14/h8-9,19H,3-7,10-11H2,1-2H3
InChIKeyWCSGVBHSDJVMIO-UHFFFAOYSA-N
XLogP2.19
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[ethyl(methyl)amino]-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
CID 114399038
5-(dimethylamino)-2-[[1-(sulfanylmethyl)cyclopentyl]methyl]pyridazin-3-one
CID 114398821
5-(diethylamino)-2-(2-sulfanylethyl)pyridazin-3-one
CID 114399061
2-[4-(diethylamino)-6-oxopyridazin-1-yl]acetonitrile
CID 114395707
5-(diethylamino)-2-(3-methyl-5-sulfanylpentyl)pyridazin-3-one
CID 114399063
2-(4-chlorobutyl)-5-(diethylamino)pyridazin-3-one
CID 114394352
2-[2-(cyclopentylmethylamino)ethyl]-5-(diethylamino)pyridazin-3-one
CID 114397665
5-(diethylamino)-2-[3-(propylamino)propyl]pyridazin-3-one
CID 114394971
5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399120
2-[2-(chloromethyl)prop-2-enyl]-5-(diethylamino)pyridazin-3-one
CID 103065887
2-(3-bromo-2-methylpropyl)-5-(diethylamino)pyridazin-3-one
CID 114394374
2-(2-cyclohexyl-2-hydroxyethyl)-5-(diethylamino)pyridazin-3-one
CID 114397134

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?
The IUPAC name of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one (CID 114399059) is 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?
The canonical SMILES for 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one is CCN(CC)c1cnn(CC2(CS)CCC2)c(=O)c1.
What is the InChIKey of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?
The InChIKey is WCSGVBHSDJVMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-16(4-2)12-8-13(18)17(15-9-12)10-14(11-19)6-5-7-14/h8-9,19H,3-7,10-11H2,1-2H3.
What are the key properties of 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one?
5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one has a molecular weight of 281.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one is sourced from PubChem (CID 114399059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).