2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate

C15H24N2O2S — CID 8776606

IUPAC2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
SMILESCCOc1ccc(OCCS/C(N)=N/C(C)(C)C)cc1
InChIInChI=1S/C15H24N2O2S/c1-5-18-12-6-8-13(9-7-12)19-10-11-20-14(16)17-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H2,16,17)
InChIKeyKXTSVYYOEFHZAP-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.31
Rot. Bonds6

About 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate

2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate (PubChem CID 8776606) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
PubChem CID8776606
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
SMILESCCOc1ccc(OCCS/C(N)=N/C(C)(C)C)cc1
InChIInChI=1S/C15H24N2O2S/c1-5-18-12-6-8-13(9-7-12)19-10-11-20-14(16)17-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H2,16,17)
InChIKeyKXTSVYYOEFHZAP-UHFFFAOYSA-N
XLogP3.31
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776602
2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
CID 8774947
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-2-methylpropanoic acid
CID 81222904
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]ethanamine
CID 28918450
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060725

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate (CID 8776606) is 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate is CCOc1ccc(OCCS/C(N)=N/C(C)(C)C)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate?
The InChIKey is KXTSVYYOEFHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-18-12-6-8-13(9-7-12)19-10-11-20-14(16)17-15(2,3)4/h6-9H,5,10-11H2,1-4H3,(H2,16,17).
What are the key properties of 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate?
2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate has a molecular weight of 296.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate is sourced from PubChem (CID 8776606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).