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

C8H11N3OS — CID 12787570

IUPACN-methyl-3-(6-oxopyridazin-1-yl)propanethioamide
SMILESCNC(=S)CCn1ncccc1=O
InChIInChI=1S/C8H11N3OS/c1-9-7(13)4-6-11-8(12)3-2-5-10-11/h2-3,5H,4,6H2,1H3,(H,9,13)
InChIKeyQCLXLXMCTSDSJI-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.18
Rot. Bonds3

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

N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide (PubChem CID 12787570) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide.

Molecular Properties

Compound NameN-methyl-3-(6-oxopyridazin-1-yl)propanethioamide
PubChem CID12787570
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC NameN-methyl-3-(6-oxopyridazin-1-yl)propanethioamide
SMILESCNC(=S)CCn1ncccc1=O
InChIInChI=1S/C8H11N3OS/c1-9-7(13)4-6-11-8(12)3-2-5-10-11/h2-3,5H,4,6H2,1H3,(H,9,13)
InChIKeyQCLXLXMCTSDSJI-UHFFFAOYSA-N
XLogP0.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.18
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)propanethioamide?
The IUPAC name of N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide (CID 12787570) is N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide.
What is the SMILES notation for N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide?
The canonical SMILES for N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide is CNC(=S)CCn1ncccc1=O.
What is the InChIKey of N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide?
The InChIKey is QCLXLXMCTSDSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-9-7(13)4-6-11-8(12)3-2-5-10-11/h2-3,5H,4,6H2,1H3,(H,9,13).
What are the key properties of N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide?
N-methyl-3-(6-oxopyridazin-1-yl)propanethioamide has a molecular weight of 197.26 g/mol, XLogP of 0.18, 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)propanethioamide is sourced from PubChem (CID 12787570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).