2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide

C13H17N3O2S — CID 55078506

IUPAC2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCN(CCOc2ccccc2C(N)=S)C1=O
InChIInChI=1S/C13H17N3O2S/c1-15-6-7-16(13(15)17)8-9-18-11-5-3-2-4-10(11)12(14)19/h2-5H,6-9H2,1H3,(H2,14,19)
InChIKeyBDZDRIFHYFJAAE-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.07
Rot. Bonds5

About 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide

2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 55078506) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID55078506
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCN(CCOc2ccccc2C(N)=S)C1=O
InChIInChI=1S/C13H17N3O2S/c1-15-6-7-16(13(15)17)8-9-18-11-5-3-2-4-10(11)12(14)19/h2-5H,6-9H2,1H3,(H2,14,19)
InChIKeyBDZDRIFHYFJAAE-UHFFFAOYSA-N
XLogP1.07
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(4-methyl-2,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 79937185
2-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 43290906
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 62927721
2-[2-(2-oxo-3-propylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 80579353
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethoxy]benzenecarbothioamide
CID 79872223
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide (CID 55078506) is 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide is CN1CCN(CCOc2ccccc2C(N)=S)C1=O.
What is the InChIKey of 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is BDZDRIFHYFJAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-6-7-16(13(15)17)8-9-18-11-5-3-2-4-10(11)12(14)19/h2-5H,6-9H2,1H3,(H2,14,19).
What are the key properties of 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 279.37 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 55078506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).