4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide

C13H17N3O2S — CID 62489959

IUPAC4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCN(CCOc2ccc(C(N)=S)cc2)C1=O
InChIInChI=1S/C13H17N3O2S/c1-15-6-7-16(13(15)17)8-9-18-11-4-2-10(3-5-11)12(14)19/h2-5H,6-9H2,1H3,(H2,14,19)
InChIKeyBQSGNBUPLBSIAI-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.07
Rot. Bonds5

About 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide

4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 62489959) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID62489959
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCN(CCOc2ccc(C(N)=S)cc2)C1=O
InChIInChI=1S/C13H17N3O2S/c1-15-6-7-16(13(15)17)8-9-18-11-4-2-10(3-5-11)12(14)19/h2-5H,6-9H2,1H3,(H2,14,19)
InChIKeyBQSGNBUPLBSIAI-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'}

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Related Compounds

2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
1-[3-(4-aminophenoxy)propyl]-3-methylimidazolidin-2-one
CID 55078835
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide
CID 43290875
4-[2-(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)ethoxy]benzenecarbothioamide
CID 63312288
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-[3-(4-methyl-2,3-dioxopiperazin-1-yl)propoxy]benzenecarboximidamide
CID 58996494
1-[2-hydroxy-2-(4-propoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 62492041

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide (CID 62489959) is 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide is CN1CCN(CCOc2ccc(C(N)=S)cc2)C1=O.
What is the InChIKey of 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is BQSGNBUPLBSIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-6-7-16(13(15)17)8-9-18-11-4-2-10(3-5-11)12(14)19/h2-5H,6-9H2,1H3,(H2,14,19).
What are the key properties of 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide?
4-[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 4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 62489959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).