6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide

C11H17N3OS — CID 12787593

IUPAC6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide
SMILESCc1ccc(=O)n(CCCCCC(N)=S)n1
InChIInChI=1S/C11H17N3OS/c1-9-6-7-11(15)14(13-9)8-4-2-3-5-10(12)16/h6-7H,2-5,8H2,1H3,(H2,12,16)
InChIKeyRJJLHGNDRAFHJT-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.40
Rot. Bonds6

About 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide

6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide (PubChem CID 12787593) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide.

Molecular Properties

Compound Name6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide
PubChem CID12787593
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide
SMILESCc1ccc(=O)n(CCCCCC(N)=S)n1
InChIInChI=1S/C11H17N3OS/c1-9-6-7-11(15)14(13-9)8-4-2-3-5-10(12)16/h6-7H,2-5,8H2,1H3,(H2,12,16)
InChIKeyRJJLHGNDRAFHJT-UHFFFAOYSA-N
XLogP1.40
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.40
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 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide?
The IUPAC name of 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide (CID 12787593) is 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide.
What is the SMILES notation for 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide?
The canonical SMILES for 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide is Cc1ccc(=O)n(CCCCCC(N)=S)n1.
What is the InChIKey of 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide?
The InChIKey is RJJLHGNDRAFHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-9-6-7-11(15)14(13-9)8-4-2-3-5-10(12)16/h6-7H,2-5,8H2,1H3,(H2,12,16).
What are the key properties of 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide?
6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide has a molecular weight of 239.34 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-6-oxopyridazin-1-yl)hexanethioamide is sourced from PubChem (CID 12787593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).