4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide

C16H18ClN3O2S — CID 168873537

IUPAC4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
SMILESCC(C)(C)n1ncc(SCc2ccc(C(N)=O)cc2)c(Cl)c1=O
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)20-15(22)13(17)12(8-19-20)23-9-10-4-6-11(7-5-10)14(18)21/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyAUYJBAKWUHQESE-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.04
Rot. Bonds4

About 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide

4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide (PubChem CID 168873537) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
PubChem CID168873537
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
SMILESCC(C)(C)n1ncc(SCc2ccc(C(N)=O)cc2)c(Cl)c1=O
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)20-15(22)13(17)12(8-19-20)23-9-10-4-6-11(7-5-10)14(18)21/h4-8H,9H2,1-3H3,(H2,18,21)
InChIKeyAUYJBAKWUHQESE-UHFFFAOYSA-N
XLogP3.04
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
CID 22358119
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
CID 22358176
4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
CID 140870631
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
CID 22358133
4-[(2-chlorophenyl)sulfanylmethyl]benzamide
CID 27312045
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
CID 159544953

Frequently Asked Questions

What is the IUPAC name of 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide?
The IUPAC name of 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide (CID 168873537) is 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide is CC(C)(C)n1ncc(SCc2ccc(C(N)=O)cc2)c(Cl)c1=O.
What is the InChIKey of 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide?
The InChIKey is AUYJBAKWUHQESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-16(2,3)20-15(22)13(17)12(8-19-20)23-9-10-4-6-11(7-5-10)14(18)21/h4-8H,9H2,1-3H3,(H2,18,21).
What are the key properties of 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide?
4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide has a molecular weight of 351.86 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 168873537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).