2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide

C16H25NO2S — CID 81303744

IUPAC2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
SMILESCCCCC(CC)COc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C16H25NO2S/c1-4-6-7-12(5-2)11-19-15-10-13(18-3)8-9-14(15)16(17)20/h8-10,12H,4-7,11H2,1-3H3,(H2,17,20)
InChIKeyLFVMFFNUWHSGMD-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.92
Rot. Bonds9

About 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide

2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide (PubChem CID 81303744) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
PubChem CID81303744
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide
SMILESCCCCC(CC)COc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C16H25NO2S/c1-4-6-7-12(5-2)11-19-15-10-13(18-3)8-9-14(15)16(17)20/h8-10,12H,4-7,11H2,1-3H3,(H2,17,20)
InChIKeyLFVMFFNUWHSGMD-UHFFFAOYSA-N
XLogP3.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.92
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-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
1-[2-(2-ethylhexoxy)-4-methoxyphenyl]-N-methylethanamine
CID 82000355
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-bromo-2-(2-ethylhexoxy)benzenecarboximidamide
CID 114904815
1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one
CID 114963735
4-(2-ethylhexoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277300
4-(2-ethylhexoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 76917560
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
2-[2-(4-ethylphenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 22680564
[2-(2-ethylhexoxy)-4-propoxyphenyl]methanamine
CID 63498813

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide (CID 81303744) is 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide is CCCCC(CC)COc1cc(OC)ccc1C(N)=S.
What is the InChIKey of 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide?
The InChIKey is LFVMFFNUWHSGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-6-7-12(5-2)11-19-15-10-13(18-3)8-9-14(15)16(17)20/h8-10,12H,4-7,11H2,1-3H3,(H2,17,20).
What are the key properties of 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide?
2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide has a molecular weight of 295.45 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81303744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).