2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide

C13H13N3O2S — CID 55126969

IUPAC2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCn1ncccc1=O
InChIInChI=1S/C13H13N3O2S/c14-13(19)10-4-1-2-5-11(10)18-9-8-16-12(17)6-3-7-15-16/h1-7H,8-9H2,(H2,14,19)
InChIKeyRULICSVISVRMPH-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.96
Rot. Bonds5

About 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide

2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 55126969) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID55126969
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCn1ncccc1=O
InChIInChI=1S/C13H13N3O2S/c14-13(19)10-4-1-2-5-11(10)18-9-8-16-12(17)6-3-7-15-16/h1-7H,8-9H2,(H2,14,19)
InChIKeyRULICSVISVRMPH-UHFFFAOYSA-N
XLogP0.96
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide (CID 55126969) is 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCCn1ncccc1=O.
What is the InChIKey of 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is RULICSVISVRMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c14-13(19)10-4-1-2-5-11(10)18-9-8-16-12(17)6-3-7-15-16/h1-7H,8-9H2,(H2,14,19).
What are the key properties of 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 275.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 55126969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).