ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate

C8H14N2O3S — CID 5360872

IUPACethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCCS/C(C)=N/OC(=O)N(C)C(C)=O
InChIInChI=1S/C8H14N2O3S/c1-5-14-6(2)9-13-8(12)10(4)7(3)11/h5H2,1-4H3/b9-6+
InChIKeyGQRQHDUZRILIGF-RMKNXTFCSA-N
MW218.28 g/mol
LogP1.69
Rot. Bonds2

About ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate

ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate (PubChem CID 5360872) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Nameethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
PubChem CID5360872
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Nameethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCCS/C(C)=N/OC(=O)N(C)C(C)=O
InChIInChI=1S/C8H14N2O3S/c1-5-14-6(2)9-13-8(12)10(4)7(3)11/h5H2,1-4H3/b9-6+
InChIKeyGQRQHDUZRILIGF-RMKNXTFCSA-N
XLogP1.69
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Acetimidic acid, N-((acetylmethylcarbamoyl)oxy)thio-, methyl ester
CID 6514858
Acetimidic acid, N-((acetylmethylcarbamoyl)oxy)thio-, ethyl ester
CID 6514865
Acetimidic acid, N-((acetylmethylcarbamoyl)oxy)thio-, ester with 3-mercaptopropionitrile
CID 9570469
Ethanimidothioic acid, N-(((methylamino)carbonyl)oxy)-, 2-(dimethylamino)-2-oxoethyl ester
CID 13321827
[(4-methyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate
CID 53680003
[(4-acetyl-3-oxothiomorpholin-2-ylidene)amino] N-acetyl-N-methylcarbamate
CID 54268686
[2-(dimethylamino)-2-oxoethyl] N-(methylcarbamoyloxy)ethanimidothioate
CID 57188483
(2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate
CID 57306000
[2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate
CID 86254496
2-cyanoethyl N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 35339
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 5360870
[2-(dimethylamino)-2-oxoethyl] (1Z)-N-(methylcarbamoyloxy)ethanimidothioate
CID 20456158

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The IUPAC name of ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate (CID 5360872) is ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate.
What is the SMILES notation for ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The canonical SMILES for ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate is CCS/C(C)=N/OC(=O)N(C)C(C)=O.
What is the InChIKey of ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The InChIKey is GQRQHDUZRILIGF-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-5-14-6(2)9-13-8(12)10(4)7(3)11/h5H2,1-4H3/b9-6+.
What are the key properties of ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate has a molecular weight of 218.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate is sourced from PubChem (CID 5360872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).