2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide

C12H19N3OS — CID 106548724

IUPAC2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide
SMILESCc1cnn(CCCC(C)(C)C(N)=S)c(=O)c1
InChIInChI=1S/C12H19N3OS/c1-9-7-10(16)15(14-8-9)6-4-5-12(2,3)11(13)17/h7-8H,4-6H2,1-3H3,(H2,13,17)
InChIKeyNVMCFIZGWRWVKC-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.64
Rot. Bonds5

About 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide

2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide (PubChem CID 106548724) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide
PubChem CID106548724
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide
SMILESCc1cnn(CCCC(C)(C)C(N)=S)c(=O)c1
InChIInChI=1S/C12H19N3OS/c1-9-7-10(16)15(14-8-9)6-4-5-12(2,3)11(13)17/h7-8H,4-6H2,1-3H3,(H2,13,17)
InChIKeyNVMCFIZGWRWVKC-UHFFFAOYSA-N
XLogP1.64
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.64
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

2,2-Dimethyl-4-(6-oxopyridazin-1-yl)butanethioamide
CID 65249293
2,2-Dimethyl-5-(6-oxopyridazin-1-yl)pentanethioamide
CID 65259550
2-(5-Amino-4,4-dimethylpentyl)-5-methylpyridazin-3-one
CID 106548354
2-(4-Amino-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548356
5-(4-Methyl-6-oxopyridazin-1-yl)pentanethioamide
CID 106548716
4-(4-Methyl-6-oxopyridazin-1-yl)butanethioamide
CID 106548721
3-(4-Methyl-6-oxopyridazin-1-yl)propanethioamide
CID 106548723
2,2-Dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanethioamide
CID 106548731
2-[1-[(4-Methyl-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 106548732
5-Methyl-2-[[1-(sulfanylmethyl)cyclobutyl]methyl]pyridazin-3-one
CID 106549183
5-Methyl-2-[2-(sulfanylmethyl)pentyl]pyridazin-3-one
CID 106549188
2-[2-Ethyl-2-(sulfanylmethyl)butyl]-5-methylpyridazin-3-one
CID 106549189

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide?
The IUPAC name of 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide (CID 106548724) is 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide.
What is the SMILES notation for 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide?
The canonical SMILES for 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide is Cc1cnn(CCCC(C)(C)C(N)=S)c(=O)c1.
What is the InChIKey of 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide?
The InChIKey is NVMCFIZGWRWVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-7-10(16)15(14-8-9)6-4-5-12(2,3)11(13)17/h7-8H,4-6H2,1-3H3,(H2,13,17).
What are the key properties of 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide?
2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide has a molecular weight of 253.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methyl-6-oxopyridazin-1-yl)pentanethioamide is sourced from PubChem (CID 106548724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).