4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide

C13H13N3O3S — CID 43290875

IUPAC4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCn2[nH]c(=O)ccc2=O)cc1
InChIInChI=1S/C13H13N3O3S/c14-13(20)9-1-3-10(4-2-9)19-8-7-16-12(18)6-5-11(17)15-16/h1-6H,7-8H2,(H2,14,20)(H,15,17)
InChIKeyPTVOKOPWKAIYLA-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.25
Rot. Bonds5

About 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide

4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide (PubChem CID 43290875) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide
PubChem CID43290875
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCn2[nH]c(=O)ccc2=O)cc1
InChIInChI=1S/C13H13N3O3S/c14-13(20)9-1-3-10(4-2-9)19-8-7-16-12(18)6-5-11(17)15-16/h1-6H,7-8H2,(H2,14,20)(H,15,17)
InChIKeyPTVOKOPWKAIYLA-UHFFFAOYSA-N
XLogP0.25
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
CID 24695316
4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide
CID 63312288
4-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethoxy]benzenecarbothioamide
CID 63556402
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
4-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]benzenecarbothioamide
CID 64835106
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
4-(4-propoxyanilino)benzenecarbothioamide
CID 62327993
2-[2-(4-carbamothioylphenoxy)ethyl-methylamino]acetamide
CID 43373985
4-[2-(2-fluorophenoxy)ethoxy]benzenecarbothioamide
CID 43290949

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide (CID 43290875) is 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCn2[nH]c(=O)ccc2=O)cc1.
What is the InChIKey of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide?
The InChIKey is PTVOKOPWKAIYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c14-13(20)9-1-3-10(4-2-9)19-8-7-16-12(18)6-5-11(17)15-16/h1-6H,7-8H2,(H2,14,20)(H,15,17).
What are the key properties of 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide?
4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide has a molecular weight of 291.33 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43290875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).