3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide

C14H15N3OS — CID 64535938

IUPAC3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide
SMILESCc1ccc(=O)n(CC(C(N)=S)c2ccccc2)n1
InChIInChI=1S/C14H15N3OS/c1-10-7-8-13(18)17(16-10)9-12(14(15)19)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H2,15,19)
InChIKeyDANUGISBCJDGSA-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.62
Rot. Bonds4

About 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide

3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide (PubChem CID 64535938) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide
PubChem CID64535938
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide
SMILESCc1ccc(=O)n(CC(C(N)=S)c2ccccc2)n1
InChIInChI=1S/C14H15N3OS/c1-10-7-8-13(18)17(16-10)9-12(14(15)19)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H2,15,19)
InChIKeyDANUGISBCJDGSA-UHFFFAOYSA-N
XLogP1.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-[2-(methylamino)-2-phenylethyl]pyridazin-3-one
CID 62923540
2-[2-(ethylamino)-2-phenylethyl]-6-methylpyridazin-3-one
CID 62923203
3-(3-methyl-2-oxoimidazolidin-1-yl)-2-phenylpropanethioamide
CID 64535741
2-[2-(4-bromophenyl)-2-hydroxyethyl]-6-methylpyridazin-3-one
CID 110936081
3-(3,5-dioxomorpholin-4-yl)-2-phenylpropanethioamide
CID 64538157
3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
CID 64535933
2-(3-bromo-2-methylpropyl)-6-methylpyridazin-3-one
CID 64995557
6-methyl-2-[2-(methylamino)propyl]pyridazin-3-one
CID 62923532
2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
6-methyl-2-[[1-(1-phenylethyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126863947
3-(3-oxomorpholin-4-yl)-2-phenylpropanethioamide
CID 79468813
6-methyl-2-(3-methyl-2-oxobutyl)pyridazin-3-one
CID 78949436

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide?
The IUPAC name of 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide (CID 64535938) is 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide.
What is the SMILES notation for 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide?
The canonical SMILES for 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide is Cc1ccc(=O)n(CC(C(N)=S)c2ccccc2)n1.
What is the InChIKey of 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide?
The InChIKey is DANUGISBCJDGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-10-7-8-13(18)17(16-10)9-12(14(15)19)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H2,15,19).
What are the key properties of 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide?
3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide has a molecular weight of 273.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-6-oxopyridazin-1-yl)-2-phenylpropanethioamide is sourced from PubChem (CID 64535938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).