2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide

C22H23NO2S — CID 22681366

IUPAC2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESCc1ccc(C)c(OCCOc2ccc3ccccc3c2C(N)=S)c1C
InChIInChI=1S/C22H23NO2S/c1-14-8-9-15(2)21(16(14)3)25-13-12-24-19-11-10-17-6-4-5-7-18(17)20(19)22(23)26/h4-11H,12-13H2,1-3H3,(H2,23,26)
InChIKeyHUZGAAOZTAJPML-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.86
Rot. Bonds6

About 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide

2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide (PubChem CID 22681366) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide
PubChem CID22681366
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESCc1ccc(C)c(OCCOc2ccc3ccccc3c2C(N)=S)c1C
InChIInChI=1S/C22H23NO2S/c1-14-8-9-15(2)21(16(14)3)25-13-12-24-19-11-10-17-6-4-5-7-18(17)20(19)22(23)26/h4-11H,12-13H2,1-3H3,(H2,23,26)
InChIKeyHUZGAAOZTAJPML-UHFFFAOYSA-N
XLogP4.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.86
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

2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 20986366
2-[2-(2,5-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22687058
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22684330
2-[2-(2,4-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22680823
3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22683302
2-(2-piperidin-1-ylethoxy)naphthalene-1-carbothioamide
CID 20987051
[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20989180
2-[2-(2-methylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 22685904
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 20990513
2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde
CID 20989910
1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide
CID 65257231

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The IUPAC name of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide (CID 22681366) is 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide.
What is the SMILES notation for 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The canonical SMILES for 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide is Cc1ccc(C)c(OCCOc2ccc3ccccc3c2C(N)=S)c1C.
What is the InChIKey of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The InChIKey is HUZGAAOZTAJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c1-14-8-9-15(2)21(16(14)3)25-13-12-24-19-11-10-17-6-4-5-7-18(17)20(19)22(23)26/h4-11H,12-13H2,1-3H3,(H2,23,26).
What are the key properties of 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide?
2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide has a molecular weight of 365.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide is sourced from PubChem (CID 22681366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).