2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one

C13H22ClN3OS — CID 114442233

IUPAC2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
SMILESCCCCn1ncc(NC(C)CCSC)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3OS/c1-4-5-7-17-13(18)12(14)11(9-15-17)16-10(2)6-8-19-3/h9-10,16H,4-8H2,1-3H3
InChIKeyXQTNUXKBOVSSQD-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.25
Rot. Bonds8

About 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one

2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one (PubChem CID 114442233) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
PubChem CID114442233
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
SMILESCCCCn1ncc(NC(C)CCSC)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3OS/c1-4-5-7-17-13(18)12(14)11(9-15-17)16-10(2)6-8-19-3/h9-10,16H,4-8H2,1-3H3
InChIKeyXQTNUXKBOVSSQD-UHFFFAOYSA-N
XLogP3.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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-(propan-2-ylamino)pyridazin-3-one
CID 114431308
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-propylpyridazin-3-one
CID 114442160
4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435383
2-butyl-4-chloro-5-(1-ethoxypropan-2-ylamino)pyridazin-3-one
CID 114436331
4-chloro-5-(5-methylhexan-2-ylamino)-2-propylpyridazin-3-one
CID 114438256
4-chloro-5-(hexan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436918
4-chloro-2-[2-(dimethylamino)ethyl]-5-(pentan-2-ylamino)pyridazin-3-one
CID 114432002
5-(1-aminohexan-2-ylamino)-2-butyl-4-chloropyridazin-3-one
CID 114446557
4-chloro-2-(2-hydroxyethyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
CID 114442164
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-propylpyridazin-3-one
CID 114433229
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114443381
4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115744738

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one (CID 114442233) is 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one is CCCCn1ncc(NC(C)CCSC)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one?
The InChIKey is XQTNUXKBOVSSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-4-5-7-17-13(18)12(14)11(9-15-17)16-10(2)6-8-19-3/h9-10,16H,4-8H2,1-3H3.
What are the key properties of 2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one?
2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one has a molecular weight of 303.86 g/mol, XLogP of 3.25, 8 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-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one is sourced from PubChem (CID 114442233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).