2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate

C11H15N3O2S — CID 77061098

IUPAC2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
SMILESCC(=O)c1ccccc1OCCSC(N)=NN
InChIInChI=1S/C11H15N3O2S/c1-8(15)9-4-2-3-5-10(9)16-6-7-17-11(12)14-13/h2-5H,6-7,13H2,1H3,(H2,12,14)
InChIKeyMHMGKHSKVWLSBT-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.19
Rot. Bonds5

About 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate

2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate (PubChem CID 77061098) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
PubChem CID77061098
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
SMILESCC(=O)c1ccccc1OCCSC(N)=NN
InChIInChI=1S/C11H15N3O2S/c1-8(15)9-4-2-3-5-10(9)16-6-7-17-11(12)14-13/h2-5H,6-7,13H2,1H3,(H2,12,14)
InChIKeyMHMGKHSKVWLSBT-UHFFFAOYSA-N
XLogP1.19
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
CID 66226580
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
CID 112768989
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
3-(2-acetylphenoxy)-N,N-dimethylpropanamide
CID 54879002
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate (CID 77061098) is 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate is CC(=O)c1ccccc1OCCSC(N)=NN.
What is the InChIKey of 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate?
The InChIKey is MHMGKHSKVWLSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-8(15)9-4-2-3-5-10(9)16-6-7-17-11(12)14-13/h2-5H,6-7,13H2,1H3,(H2,12,14).
What are the key properties of 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate?
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate has a molecular weight of 253.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77061098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).