2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide

C13H13N3O4S — CID 43290906

IUPAC2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1C(=O)C(=O)N(CCOc2ccccc2C(N)=S)C1=O
InChIInChI=1S/C13H13N3O4S/c1-15-11(17)12(18)16(13(15)19)6-7-20-9-5-3-2-4-8(9)10(14)21/h2-5H,6-7H2,1H3,(H2,14,21)
InChIKeyBSXXFRCCMZSZSI-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.12
Rot. Bonds5

About 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide

2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 43290906) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID43290906
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1C(=O)C(=O)N(CCOc2ccccc2C(N)=S)C1=O
InChIInChI=1S/C13H13N3O4S/c1-15-11(17)12(18)16(13(15)19)6-7-20-9-5-3-2-4-8(9)10(14)21/h2-5H,6-7H2,1H3,(H2,14,21)
InChIKeyBSXXFRCCMZSZSI-UHFFFAOYSA-N
XLogP0.12
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 80579353
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
CID 79872223
2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 79937185
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
2-[2-(6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 55126969
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-(4-methyl-6-oxopyridazin-1-yl)ethoxy]benzenecarbothioamide
CID 106548705
2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethoxy]benzenecarbothioamide
CID 62129736

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide (CID 43290906) is 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide is CN1C(=O)C(=O)N(CCOc2ccccc2C(N)=S)C1=O.
What is the InChIKey of 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is BSXXFRCCMZSZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-15-11(17)12(18)16(13(15)19)6-7-20-9-5-3-2-4-8(9)10(14)21/h2-5H,6-7H2,1H3,(H2,14,21).
What are the key properties of 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 307.33 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43290906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).