2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one

C13H22ClN3OS — CID 114442319

IUPAC2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(C)(C)SC)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3OS/c1-5-6-7-17-12(18)11(14)10(8-16-17)15-9-13(2,3)19-4/h8,15H,5-7,9H2,1-4H3
InChIKeyVEXZSJTWXGHVFZ-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.25
Rot. Bonds7

About 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one

2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one (PubChem CID 114442319) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one
PubChem CID114442319
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(C)(C)SC)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3OS/c1-5-6-7-17-12(18)11(14)10(8-16-17)15-9-13(2,3)19-4/h8,15H,5-7,9H2,1-4H3
InChIKeyVEXZSJTWXGHVFZ-UHFFFAOYSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
CID 106248206
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
2-butyl-4-chloro-5-(2-hydroxyethylamino)pyridazin-3-one
CID 114432696
2-butyl-4-chloro-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 114444552
2-butyl-4-chloro-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437610
5-(3-aminopropylamino)-2-butyl-4-chloropyridazin-3-one
CID 114444467
2-butyl-4-chloro-5-(4-methylpentylamino)pyridazin-3-one
CID 114434651
2-butyl-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 114431308
N-[2-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]ethyl]acetamide
CID 114433549
2-butyl-4-chloro-5-(3-propoxypropylamino)pyridazin-3-one
CID 114440994
2-butyl-4-chloro-5-(cyclopentylmethylamino)pyridazin-3-one
CID 114433066
2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114442233

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one (CID 114442319) is 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one is CCCCn1ncc(NCC(C)(C)SC)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one?
The InChIKey is VEXZSJTWXGHVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-5-6-7-17-12(18)11(14)10(8-16-17)15-9-13(2,3)19-4/h8,15H,5-7,9H2,1-4H3.
What are the key properties of 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one?
2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one has a molecular weight of 303.86 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one is sourced from PubChem (CID 114442319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).