2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide

C10H10N4O3S — CID 107409650

IUPAC2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1ccccc1-n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C10H10N4O3S/c11-8(18)5-17-7-4-2-1-3-6(7)14-9(15)12-13-10(14)16/h1-4H,5H2,(H2,11,18)(H,12,15)(H,13,16)
InChIKeyWLDMCYIDUPIETC-UHFFFAOYSA-N
MW266.28 g/mol
LogP-0.48
Rot. Bonds4

About 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide

2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide (PubChem CID 107409650) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide
PubChem CID107409650
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1ccccc1-n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C10H10N4O3S/c11-8(18)5-17-7-4-2-1-3-6(7)14-9(15)12-13-10(14)16/h1-4H,5H2,(H2,11,18)(H,12,15)(H,13,16)
InChIKeyWLDMCYIDUPIETC-UHFFFAOYSA-N
XLogP-0.48
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
CID 64836673
4-(2-methoxyphenyl)-1,2,4-triazolidine-3,5-dione
CID 17233930
2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenoxy]ethanethioamide
CID 54904897
1-[2-(2-methylprop-2-enoxy)phenyl]pyrrole-2,5-dione
CID 14204227
2-(2-methylquinolin-8-yl)oxyethanethioamide
CID 43352184
2-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]isoindole-1,3-dione
CID 1217719
1-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3-propan-2-ylurea
CID 43369664
2-[2-(methylsulfonylmethylsulfonylamino)phenoxy]ethanethioamide
CID 82842535
N-[2-(2-amino-2-sulfanylideneethoxy)phenyl]-3,3-dimethylbutanamide
CID 43175553
4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzenecarbothioamide
CID 107409646
6-amino-1-(2-ethoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 19576799
N-[2-(2-amino-2-sulfanylideneethoxy)phenyl]pentanamide
CID 43369499

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide?
The IUPAC name of 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide (CID 107409650) is 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide?
The canonical SMILES for 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide is NC(=S)COc1ccccc1-n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide?
The InChIKey is WLDMCYIDUPIETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c11-8(18)5-17-7-4-2-1-3-6(7)14-9(15)12-13-10(14)16/h1-4H,5H2,(H2,11,18)(H,12,15)(H,13,16).
What are the key properties of 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide?
2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide has a molecular weight of 266.28 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dioxo-1,2,4-triazolidin-4-yl)phenoxy]ethanethioamide is sourced from PubChem (CID 107409650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).