4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one

C13H21ClN4OS2 — CID 114442701

IUPAC4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC2CSCCS2)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4OS2/c1-17(2)3-4-18-13(19)12(14)11(8-16-18)15-7-10-9-20-5-6-21-10/h8,10,15H,3-7,9H2,1-2H3
InChIKeyDTHOEFMVYXZUIK-UHFFFAOYSA-N
MW348.93 g/mol
LogP1.72
Rot. Bonds6

About 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one

4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one (PubChem CID 114442701) has the molecular formula C13H21ClN4OS2 and a molecular weight of 348.93 g/mol. Its IUPAC name is 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
PubChem CID114442701
Molecular FormulaC13H21ClN4OS2
Molecular Weight348.93 g/mol
Exact Mass348.08
IUPAC Name4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC2CSCCS2)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4OS2/c1-17(2)3-4-18-13(19)12(14)11(8-16-18)15-7-10-9-20-5-6-21-10/h8,10,15H,3-7,9H2,1-2H3
InChIKeyDTHOEFMVYXZUIK-UHFFFAOYSA-N
XLogP1.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.93
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-[2-(dimethylamino)ethyl]-5-[(1-methylpyrrolidin-2-yl)methylamino]pyridazin-3-one
CID 106026691
4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one
CID 133348833
4-chloro-5-(2-cyclobutylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114442315
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(3-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 106136666
4-chloro-2-[2-(dimethylamino)ethyl]-5-(prop-2-enylamino)pyridazin-3-one
CID 114436885
4-chloro-5-[4-(dimethylamino)butylamino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114436664
4-chloro-2-[2-(dimethylamino)ethyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 114434456
4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
CID 133348862
4-chloro-2-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443265
4-chloro-2-[2-(dimethylamino)ethyl]-5-(morpholin-2-ylmethylamino)pyridazin-3-one
CID 114447048
4-chloro-2-[2-(dimethylamino)ethyl]-5-(2-ethylbutylamino)pyridazin-3-one
CID 114443287
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2,2-dimethylcyclopropyl)amino]pyridazin-3-one
CID 114436613

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one (CID 114442701) is 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one is CN(C)CCn1ncc(NCC2CSCCS2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
The InChIKey is DTHOEFMVYXZUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4OS2/c1-17(2)3-4-18-13(19)12(14)11(8-16-18)15-7-10-9-20-5-6-21-10/h8,10,15H,3-7,9H2,1-2H3.
What are the key properties of 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one has a molecular weight of 348.93 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 114442701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).