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

C16H17Cl2N3OS2 — CID 133348862

IUPAC4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
SMILESCc1ccc(-n2ncc(NCC3CSCCS3)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C16H17Cl2N3OS2/c1-10-2-3-11(6-13(10)17)21-16(22)15(18)14(8-20-21)19-7-12-9-23-4-5-24-12/h2-3,6,8,12,19H,4-5,7,9H2,1H3
InChIKeyBUPBNUPKZGDKBF-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.11
Rot. Bonds4

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

4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one (PubChem CID 133348862) has the molecular formula C16H17Cl2N3OS2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
PubChem CID133348862
Molecular FormulaC16H17Cl2N3OS2
Molecular Weight402.37 g/mol
Exact Mass401.02
IUPAC Name4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
SMILESCc1ccc(-n2ncc(NCC3CSCCS3)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C16H17Cl2N3OS2/c1-10-2-3-11(6-13(10)17)21-16(22)15(18)14(8-20-21)19-7-12-9-23-4-5-24-12/h2-3,6,8,12,19H,4-5,7,9H2,1H3
InChIKeyBUPBNUPKZGDKBF-UHFFFAOYSA-N
XLogP4.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(1,4-dithian-2-ylmethylamino)-2-phenylpyridazin-3-one
CID 133348833
4-chloro-2-(3-chloro-4-methylphenyl)-5-[(1-hydroxycyclobutyl)methylamino]pyridazin-3-one
CID 133329742
2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-N-(cyclopropylmethyl)acetamide
CID 133441864
4-chloro-2-[2-(dimethylamino)ethyl]-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one
CID 114442701
3-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507497
4-chloro-2-(3-chloro-4-methylphenyl)-5-[2-(2-methylprop-2-enoxy)ethylamino]pyridazin-3-one
CID 133366325
4-chloro-2-(3-chloro-4-methylphenyl)-5-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]pyridazin-3-one
CID 133293053
4-chloro-2-[4-(4-fluorophenoxy)phenyl]-5-[[(3R)-1,4-oxathian-3-yl]methylamino]pyridazin-3-one
CID 171823799
4-chloro-2-(3-chloro-4-methylphenyl)-5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]pyridazin-3-one
CID 56584883
4-chloro-2-(4-chlorophenyl)-5-(2-cyclopropylethylamino)pyridazin-3-one
CID 133324274
(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid
CID 122050893
4-chloro-2-(3-chloro-4-methylphenyl)-5-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]pyridazin-3-one
CID 133305246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one (CID 133348862) is 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one is Cc1ccc(-n2ncc(NCC3CSCCS3)c(Cl)c2=O)cc1Cl.
What is the InChIKey of 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
The InChIKey is BUPBNUPKZGDKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3OS2/c1-10-2-3-11(6-13(10)17)21-16(22)15(18)14(8-20-21)19-7-12-9-23-4-5-24-12/h2-3,6,8,12,19H,4-5,7,9H2,1H3.
What are the key properties of 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one?
4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one has a molecular weight of 402.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chloro-4-methylphenyl)-5-(1,4-dithian-2-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 133348862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).