4-(2-methoxyethoxymethyl)benzenecarbothioamide

C11H15NO2S — CID 24697580

IUPAC4-(2-methoxyethoxymethyl)benzenecarbothioamide
SMILESCOCCOCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H15NO2S/c1-13-6-7-14-8-9-2-4-10(5-3-9)11(12)15/h2-5H,6-8H2,1H3,(H2,12,15)
InChIKeyPJNMJRUKWBWQNU-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.48
Rot. Bonds6

About 4-(2-methoxyethoxymethyl)benzenecarbothioamide

4-(2-methoxyethoxymethyl)benzenecarbothioamide (PubChem CID 24697580) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-(2-methoxyethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methoxyethoxymethyl)benzenecarbothioamide
PubChem CID24697580
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-(2-methoxyethoxymethyl)benzenecarbothioamide
SMILESCOCCOCc1ccc(C(N)=S)cc1
InChIInChI=1S/C11H15NO2S/c1-13-6-7-14-8-9-2-4-10(5-3-9)11(12)15/h2-5H,6-8H2,1H3,(H2,12,15)
InChIKeyPJNMJRUKWBWQNU-UHFFFAOYSA-N
XLogP1.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402599
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
2-[4-(2-methoxyethoxymethyl)phenyl]benzenecarbothioamide
CID 29270644
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-5-[3-(2-methoxyethoxy)propoxymethyl]benzenecarbothioamide
CID 103402581
4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24698396
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethynyl]benzene
CID 102087372
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzenecarbothioamide
CID 104561789

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxymethyl)benzenecarbothioamide?
The IUPAC name of 4-(2-methoxyethoxymethyl)benzenecarbothioamide (CID 24697580) is 4-(2-methoxyethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methoxyethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-methoxyethoxymethyl)benzenecarbothioamide is COCCOCc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-methoxyethoxymethyl)benzenecarbothioamide?
The InChIKey is PJNMJRUKWBWQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-13-6-7-14-8-9-2-4-10(5-3-9)11(12)15/h2-5H,6-8H2,1H3,(H2,12,15).
What are the key properties of 4-(2-methoxyethoxymethyl)benzenecarbothioamide?
4-(2-methoxyethoxymethyl)benzenecarbothioamide has a molecular weight of 225.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 24697580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).