N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide

C9H13N3OS — CID 12787574

IUPACN-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
SMILESCNC(=S)CC(C)n1ncccc1=O
InChIInChI=1S/C9H13N3OS/c1-7(6-8(14)10-2)12-9(13)4-3-5-11-12/h3-5,7H,6H2,1-2H3,(H,10,14)
InChIKeyFFEJXJLRXWNVPY-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.74
Rot. Bonds3

About N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide

N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide (PubChem CID 12787574) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide.

Molecular Properties

Compound NameN-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
PubChem CID12787574
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC NameN-methyl-3-(6-oxopyridazin-1-yl)butanethioamide
SMILESCNC(=S)CC(C)n1ncccc1=O
InChIInChI=1S/C9H13N3OS/c1-7(6-8(14)10-2)12-9(13)4-3-5-11-12/h3-5,7H,6H2,1-2H3,(H,10,14)
InChIKeyFFEJXJLRXWNVPY-UHFFFAOYSA-N
XLogP0.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
The IUPAC name of N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide (CID 12787574) is N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide.
What is the SMILES notation for N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
The canonical SMILES for N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide is CNC(=S)CC(C)n1ncccc1=O.
What is the InChIKey of N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
The InChIKey is FFEJXJLRXWNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-7(6-8(14)10-2)12-9(13)4-3-5-11-12/h3-5,7H,6H2,1-2H3,(H,10,14).
What are the key properties of N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide?
N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(6-oxopyridazin-1-yl)butanethioamide is sourced from PubChem (CID 12787574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).