4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide

C11H17N3O2S — CID 105061804

IUPAC4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide
SMILESCOc1ccc(=O)n(CCC(C)(C)C(N)=S)n1
InChIInChI=1S/C11H17N3O2S/c1-11(2,10(12)17)6-7-14-9(15)5-4-8(13-14)16-3/h4-5H,6-7H2,1-3H3,(H2,12,17)
InChIKeyBXEURIWKMKXTLM-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.95
Rot. Bonds5

About 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide

4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide (PubChem CID 105061804) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide
PubChem CID105061804
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide
SMILESCOc1ccc(=O)n(CCC(C)(C)C(N)=S)n1
InChIInChI=1S/C11H17N3O2S/c1-11(2,10(12)17)6-7-14-9(15)5-4-8(13-14)16-3/h4-5H,6-7H2,1-3H3,(H2,12,17)
InChIKeyBXEURIWKMKXTLM-UHFFFAOYSA-N
XLogP0.95
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Amino-3,3-dimethylbutyl)-6-methoxypyridazin-3-one
CID 105061503
2-(2-Amino-3,3-dimethylbutyl)-6-methoxypyridazin-3-one
CID 105061669
3-(3-Methoxy-6-oxopyridazin-1-yl)propanethioamide
CID 105061798
5-(3-Methoxy-6-oxopyridazin-1-yl)pentanethioamide
CID 105061807
3-(3-Methoxy-6-oxopyridazin-1-yl)-2-methylpropanethioamide
CID 105061808
4-(3-Methoxy-6-oxopyridazin-1-yl)butanethioamide
CID 105061816
N-(3-amino-3-sulfanylidenepropyl)-3-(3-methoxy-6-oxopyridazin-1-yl)-N-methylpropanamide
CID 105061820
5-(3-Methoxy-6-oxopyridazin-1-yl)-2,2-dimethylpentanethioamide
CID 105061822
2-[1-[(3-Methoxy-6-oxopyridazin-1-yl)methyl]cyclopropyl]ethanethioamide
CID 105061824
2-[2-(3,3-Dimethylbutylamino)ethyl]-6-methoxypyridazin-3-one
CID 105062139
6-Methoxy-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 105062254
2-[2-Ethyl-2-(sulfanylmethyl)butyl]-6-methoxypyridazin-3-one
CID 105062258

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide (CID 105061804) is 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide is COc1ccc(=O)n(CCC(C)(C)C(N)=S)n1.
What is the InChIKey of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide?
The InChIKey is BXEURIWKMKXTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-11(2,10(12)17)6-7-14-9(15)5-4-8(13-14)16-3/h4-5H,6-7H2,1-3H3,(H2,12,17).
What are the key properties of 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide?
4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide has a molecular weight of 255.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 105061804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).