2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide

C18H21NO3S — CID 22680564

IUPAC2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide
SMILESCCc1ccc(OCCOc2cc(OC)ccc2C(N)=S)cc1
InChIInChI=1S/C18H21NO3S/c1-3-13-4-6-14(7-5-13)21-10-11-22-17-12-15(20-2)8-9-16(17)18(19)23/h4-9,12H,3,10-11H2,1-2H3,(H2,19,23)
InChIKeyNJNBZHKADTURGF-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.35
Rot. Bonds8

About 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide

2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide (PubChem CID 22680564) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide
PubChem CID22680564
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide
SMILESCCc1ccc(OCCOc2cc(OC)ccc2C(N)=S)cc1
InChIInChI=1S/C18H21NO3S/c1-3-13-4-6-14(7-5-13)21-10-11-22-17-12-15(20-2)8-9-16(17)18(19)23/h4-9,12H,3,10-11H2,1-2H3,(H2,19,23)
InChIKeyNJNBZHKADTURGF-UHFFFAOYSA-N
XLogP3.35
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22685383
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680268
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
2-[3-(4-chlorophenoxy)propoxy]-4-methoxybenzamide
CID 18198727
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
4-bromo-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 114903631
2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
CID 81303744
2-[2-(4-ethylphenoxy)ethoxy]propanethioamide
CID 114266266
2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20990101
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide (CID 22680564) is 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide is CCc1ccc(OCCOc2cc(OC)ccc2C(N)=S)cc1.
What is the InChIKey of 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
The InChIKey is NJNBZHKADTURGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-13-4-6-14(7-5-13)21-10-11-22-17-12-15(20-2)8-9-16(17)18(19)23/h4-9,12H,3,10-11H2,1-2H3,(H2,19,23).
What are the key properties of 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide?
2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide has a molecular weight of 331.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 22680564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).