7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide

C12H19N3OS — CID 12787594

IUPAC7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide
SMILESCc1ccc(=O)n(CCCCCCC(N)=S)n1
InChIInChI=1S/C12H19N3OS/c1-10-7-8-12(16)15(14-10)9-5-3-2-4-6-11(13)17/h7-8H,2-6,9H2,1H3,(H2,13,17)
InChIKeyKBJKGOWLNHZTRS-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.79
Rot. Bonds7

About 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide

7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide (PubChem CID 12787594) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide.

Molecular Properties

Compound Name7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide
PubChem CID12787594
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide
SMILESCc1ccc(=O)n(CCCCCCC(N)=S)n1
InChIInChI=1S/C12H19N3OS/c1-10-7-8-12(16)15(14-10)9-5-3-2-4-6-11(13)17/h7-8H,2-6,9H2,1H3,(H2,13,17)
InChIKeyKBJKGOWLNHZTRS-UHFFFAOYSA-N
XLogP1.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide?
The IUPAC name of 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide (CID 12787594) is 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide.
What is the SMILES notation for 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide?
The canonical SMILES for 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide is Cc1ccc(=O)n(CCCCCCC(N)=S)n1.
What is the InChIKey of 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide?
The InChIKey is KBJKGOWLNHZTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-10-7-8-12(16)15(14-10)9-5-3-2-4-6-11(13)17/h7-8H,2-6,9H2,1H3,(H2,13,17).
What are the key properties of 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide?
7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide has a molecular weight of 253.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-6-oxopyridazin-1-yl)heptanethioamide is sourced from PubChem (CID 12787594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).