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

C13H20ClN3OS — CID 114443013

IUPAC2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one
SMILESCCCCn1ncc(NC2CCSCC2)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3OS/c1-2-3-6-17-13(18)12(14)11(9-15-17)16-10-4-7-19-8-5-10/h9-10,16H,2-8H2,1H3
InChIKeyCCDPGJYMKBKVEI-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.00
Rot. Bonds5

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

2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one (PubChem CID 114443013) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one
PubChem CID114443013
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one
SMILESCCCCn1ncc(NC2CCSCC2)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3OS/c1-2-3-6-17-13(18)12(14)11(9-15-17)16-10-4-7-19-8-5-10/h9-10,16H,2-8H2,1H3
InChIKeyCCDPGJYMKBKVEI-UHFFFAOYSA-N
XLogP3.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-ethyl-5-(thian-4-ylamino)pyridazin-3-one
CID 114443011
2-butyl-4-chloro-5-[(3-hydroxycyclobutyl)amino]pyridazin-3-one
CID 114439715
2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438991
2-butyl-4-chloro-5-[(3,4-dimethylcyclohexyl)amino]pyridazin-3-one
CID 114439041
2-butyl-4-chloro-5-[(6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114437934
2-butyl-4-chloro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridazin-3-one
CID 106258403
2-butyl-4-chloro-5-[(2-methylcyclopropyl)amino]pyridazin-3-one
CID 114437041
2-butyl-4-chloro-5-[(2,2-dimethylcyclopentyl)amino]pyridazin-3-one
CID 114440133
2-butyl-4-chloro-5-(cyclopentylmethylamino)pyridazin-3-one
CID 114433066
2-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433679
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
2-butyl-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 114431308

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one (CID 114443013) is 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one is CCCCn1ncc(NC2CCSCC2)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one?
The InChIKey is CCDPGJYMKBKVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-2-3-6-17-13(18)12(14)11(9-15-17)16-10-4-7-19-8-5-10/h9-10,16H,2-8H2,1H3.
What are the key properties of 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one?
2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one has a molecular weight of 301.84 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-(thian-4-ylamino)pyridazin-3-one is sourced from PubChem (CID 114443013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).