4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one

C12H18ClN3O2S — CID 114442369

IUPAC4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCS(=O)CC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O2S/c1-8(2)16-12(17)11(13)10(7-14-16)15-9-3-5-19(18)6-4-9/h7-9,15H,3-6H2,1-2H3
InChIKeyDPEBRIWDZXOUMR-UHFFFAOYSA-N
MW303.81 g/mol
LogP1.80
Rot. Bonds3

About 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114442369) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114442369
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC Name4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCS(=O)CC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O2S/c1-8(2)16-12(17)11(13)10(7-14-16)15-9-3-5-19(18)6-4-9/h7-9,15H,3-6H2,1-2H3
InChIKeyDPEBRIWDZXOUMR-UHFFFAOYSA-N
XLogP1.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
4-chloro-5-(cyclopent-3-en-1-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114442196
4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one
CID 114442995
4-chloro-5-[(2,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439128
4-chloro-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propan-2-ylpyridazin-3-one
CID 104922053
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257
4-chloro-5-(1-cyclopropylbutan-2-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114438367
4-chloro-5-(cyclopentylamino)-2-methylpyridazin-3-one
CID 33286886
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114433742
4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114443415
4-chloro-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one (CID 114442369) is 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2CCS(=O)CC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is DPEBRIWDZXOUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-8(2)16-12(17)11(13)10(7-14-16)15-9-3-5-19(18)6-4-9/h7-9,15H,3-6H2,1-2H3.
What are the key properties of 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 303.81 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114442369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).