4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one

C10H14ClN3O3S — CID 115657637

IUPAC4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCS(=O)(=O)C2)c(Cl)c1=O
InChIInChI=1S/C10H14ClN3O3S/c1-14-10(15)9(11)8(5-12-14)13-7-3-2-4-18(16,17)6-7/h5,7,13H,2-4,6H2,1H3
InChIKeyPMMODDYBZQFSHC-UHFFFAOYSA-N
MW291.76 g/mol
LogP0.42
Rot. Bonds2

About 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one

4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one (PubChem CID 115657637) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one
PubChem CID115657637
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Name4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CCCS(=O)(=O)C2)c(Cl)c1=O
InChIInChI=1S/C10H14ClN3O3S/c1-14-10(15)9(11)8(5-12-14)13-7-3-2-4-18(16,17)6-7/h5,7,13H,2-4,6H2,1H3
InChIKeyPMMODDYBZQFSHC-UHFFFAOYSA-N
XLogP0.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(cyclopentylamino)-2-methylpyridazin-3-one
CID 33286886
4-chloro-2-methyl-5-[(1-methylazepan-4-yl)amino]pyridazin-3-one
CID 121476455
4-chloro-2-methyl-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 113222223
4-chloro-2-methyl-5-(thiolan-3-ylamino)pyridazin-3-one
CID 103704352
4-chloro-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-methylpyridazin-3-one
CID 115611041
4-chloro-2-methyl-5-[(1-methylsulfonylpiperidin-3-yl)amino]pyridazin-3-one
CID 47406239
4-chloro-5-[(1-ethylpiperidin-4-yl)amino]-2-methylpyridazin-3-one
CID 113220917
4-chloro-5-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one
CID 133376432
4-chloro-2-methyl-5-[(2-methylcyclopentyl)amino]pyridazin-3-one
CID 115613233
4-chloro-5-[(2-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 115611062
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780
4-chloro-5-[(3-ethylsulfanylcyclopentyl)amino]-2-methylpyridazin-3-one
CID 103704876

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one (CID 115657637) is 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one is Cn1ncc(NC2CCCS(=O)(=O)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one?
The InChIKey is PMMODDYBZQFSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-14-10(15)9(11)8(5-12-14)13-7-3-2-4-18(16,17)6-7/h5,7,13H,2-4,6H2,1H3.
What are the key properties of 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one?
4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one has a molecular weight of 291.76 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1,1-dioxothian-3-yl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 115657637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).