2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide

C23H25NO2S — CID 20986366

IUPAC2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESCC(C)(C)c1ccccc1OCCOc1ccc2ccccc2c1C(N)=S
InChIInChI=1S/C23H25NO2S/c1-23(2,3)18-10-6-7-11-19(18)25-14-15-26-20-13-12-16-8-4-5-9-17(16)21(20)22(24)27/h4-13H,14-15H2,1-3H3,(H2,24,27)
InChIKeyLAKFVAHAHVCPBL-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide

2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide (PubChem CID 20986366) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide.

Molecular Properties

Compound Name2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide
PubChem CID20986366
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide
SMILESCC(C)(C)c1ccccc1OCCOc1ccc2ccccc2c1C(N)=S
InChIInChI=1S/C23H25NO2S/c1-23(2,3)18-10-6-7-11-19(18)25-14-15-26-20-13-12-16-8-4-5-9-17(16)21(20)22(24)27/h4-13H,14-15H2,1-3H3,(H2,24,27)
InChIKeyLAKFVAHAHVCPBL-UHFFFAOYSA-N
XLogP5.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.23
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-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22681366
2-[2-(2,4-dichlorophenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22680823
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-piperidin-1-ylethoxy)naphthalene-1-carbothioamide
CID 20987051
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22682916
[2-[2-(2-tert-butylphenoxy)ethoxy]phenyl]methanamine
CID 20991684
2-(2-tert-butylphenoxy)acetamide
CID 17051379
1-tert-butyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104567723
2-[2-(2-methylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 22685904
1-tert-butyl-2-heptoxybenzene
CID 64763672
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The IUPAC name of 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide (CID 20986366) is 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide.
What is the SMILES notation for 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The canonical SMILES for 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide is CC(C)(C)c1ccccc1OCCOc1ccc2ccccc2c1C(N)=S.
What is the InChIKey of 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide?
The InChIKey is LAKFVAHAHVCPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-23(2,3)18-10-6-7-11-19(18)25-14-15-26-20-13-12-16-8-4-5-9-17(16)21(20)22(24)27/h4-13H,14-15H2,1-3H3,(H2,24,27).
What are the key properties of 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide?
2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide has a molecular weight of 379.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butylphenoxy)ethoxy]naphthalene-1-carbothioamide is sourced from PubChem (CID 20986366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).