4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one

C12H18ClN3OS — CID 114442995

IUPAC4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCSC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3OS/c1-8(2)16-12(17)11(13)10(6-14-16)15-9-4-3-5-18-7-9/h6,8-9,15H,3-5,7H2,1-2H3
InChIKeyHDAZKEUQMHHALB-UHFFFAOYSA-N
MW287.82 g/mol
LogP2.79
Rot. Bonds3

About 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one

4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one (PubChem CID 114442995) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one
PubChem CID114442995
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCSC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3OS/c1-8(2)16-12(17)11(13)10(6-14-16)15-9-4-3-5-18-7-9/h6,8-9,15H,3-5,7H2,1-2H3
InChIKeyHDAZKEUQMHHALB-UHFFFAOYSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-5-(thiolan-3-ylamino)pyridazin-3-one
CID 103704352
4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114442369
4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one
CID 107296696
4-chloro-5-[(2,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439128
4-chloro-5-(thiolan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103063561
4-chloro-2-ethyl-5-(thian-4-ylamino)pyridazin-3-one
CID 114443011
4-chloro-5-(cyclopentylamino)-2-methylpyridazin-3-one
CID 33286886
4-chloro-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433352
4-chloro-2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-one
CID 158190785
4-chloro-2-methyl-5-[(1-methylazepan-4-yl)amino]pyridazin-3-one
CID 121476455

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one (CID 114442995) is 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one is CC(C)n1ncc(NC2CCCSC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one?
The InChIKey is HDAZKEUQMHHALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-8(2)16-12(17)11(13)10(6-14-16)15-9-4-3-5-18-7-9/h6,8-9,15H,3-5,7H2,1-2H3.
What are the key properties of 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one?
4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one has a molecular weight of 287.82 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-propan-2-yl-5-(thian-3-ylamino)pyridazin-3-one is sourced from PubChem (CID 114442995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).