5-(6-oxopyridazin-1-yl)pentanethioamide

C9H13N3OS — CID 62849428

IUPAC5-(6-oxopyridazin-1-yl)pentanethioamide
SMILESNC(=S)CCCCn1ncccc1=O
InChIInChI=1S/C9H13N3OS/c10-8(14)4-1-2-7-12-9(13)5-3-6-11-12/h3,5-6H,1-2,4,7H2,(H2,10,14)
InChIKeyDYKVDJJLAYQSHG-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.70
Rot. Bonds5

About 5-(6-oxopyridazin-1-yl)pentanethioamide

5-(6-oxopyridazin-1-yl)pentanethioamide (PubChem CID 62849428) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 5-(6-oxopyridazin-1-yl)pentanethioamide.

Molecular Properties

Compound Name5-(6-oxopyridazin-1-yl)pentanethioamide
PubChem CID62849428
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name5-(6-oxopyridazin-1-yl)pentanethioamide
SMILESNC(=S)CCCCn1ncccc1=O
InChIInChI=1S/C9H13N3OS/c10-8(14)4-1-2-7-12-9(13)5-3-6-11-12/h3,5-6H,1-2,4,7H2,(H2,10,14)
InChIKeyDYKVDJJLAYQSHG-UHFFFAOYSA-N
XLogP0.70
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.70
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'}

Analyze 5-(6-oxopyridazin-1-yl)pentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(6-oxopyridazin-1-yl)pentanethioamide?
The IUPAC name of 5-(6-oxopyridazin-1-yl)pentanethioamide (CID 62849428) is 5-(6-oxopyridazin-1-yl)pentanethioamide.
What is the SMILES notation for 5-(6-oxopyridazin-1-yl)pentanethioamide?
The canonical SMILES for 5-(6-oxopyridazin-1-yl)pentanethioamide is NC(=S)CCCCn1ncccc1=O.
What is the InChIKey of 5-(6-oxopyridazin-1-yl)pentanethioamide?
The InChIKey is DYKVDJJLAYQSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c10-8(14)4-1-2-7-12-9(13)5-3-6-11-12/h3,5-6H,1-2,4,7H2,(H2,10,14).
What are the key properties of 5-(6-oxopyridazin-1-yl)pentanethioamide?
5-(6-oxopyridazin-1-yl)pentanethioamide has a molecular weight of 211.29 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxopyridazin-1-yl)pentanethioamide is sourced from PubChem (CID 62849428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).