4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one

C15H16ClN3OS2 — CID 133348833

IUPAC4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CSCCS2)cnn1-c1ccccc1
InChIInChI=1S/C15H16ClN3OS2/c16-14-13(17-8-12-10-21-6-7-22-12)9-18-19(15(14)20)11-4-2-1-3-5-11/h1-5,9,12,17H,6-8,10H2
InChIKeyMOOWBUAEVVUCIW-UHFFFAOYSA-N
MW353.90 g/mol
LogP3.15
Rot. Bonds4

About 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one

4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one (PubChem CID 133348833) has the molecular formula C15H16ClN3OS2 and a molecular weight of 353.90 g/mol. Its IUPAC name is 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one
PubChem CID133348833
Molecular FormulaC15H16ClN3OS2
Molecular Weight353.90 g/mol
Exact Mass353.04
IUPAC Name4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CSCCS2)cnn1-c1ccccc1
InChIInChI=1S/C15H16ClN3OS2/c16-14-13(17-8-12-10-21-6-7-22-12)9-18-19(15(14)20)11-4-2-1-3-5-11/h1-5,9,12,17H,6-8,10H2
InChIKeyMOOWBUAEVVUCIW-UHFFFAOYSA-N
XLogP3.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
CID 114442701
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetamide
CID 8567196
4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R)-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
CID 171823799
4-chloro-5-(2-methylhydrazinyl)-2-phenylpyridazin-3-one
CID 24998005
4-chloro-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-phenylpyridazin-3-one
CID 133332334
4-chloro-5-(5-oxa-2-azaspiro[3.5]nonan-6-ylmethylamino)-2-phenylpyridazin-3-one
CID 167971591
2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 9195713
5-[2-(4-benzylpiperazin-1-yl)ethylamino]-4-chloro-2-phenylpyridazin-3-one
CID 17489044
ethyl 2-[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]acetate
CID 15152626
4-chloro-5-[2-(2-fluorophenyl)ethylamino]-2-phenylpyridazin-3-one
CID 9172583
4-[[(5-chloro-6-oxo-1-phenylpyridazin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430645

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one (CID 133348833) is 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one is O=c1c(Cl)c(NCC2CSCCS2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one?
The InChIKey is MOOWBUAEVVUCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS2/c16-14-13(17-8-12-10-21-6-7-22-12)9-18-19(15(14)20)11-4-2-1-3-5-11/h1-5,9,12,17H,6-8,10H2.
What are the key properties of 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one?
4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one has a molecular weight of 353.90 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one is sourced from PubChem (CID 133348833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).