[2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate

C6H12N2O2S — CID 86254496

IUPAC[2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate
SMILESCC(=NO)SCC(=O)N(C)C
InChIInChI=1S/C6H12N2O2S/c1-5(7-10)11-4-6(9)8(2)3/h10H,4H2,1-3H3
InChIKeyXMXFKRNZEPAFCL-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.62
Rot. Bonds2

About [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate

[2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate (PubChem CID 86254496) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate
PubChem CID86254496
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name[2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate
SMILESCC(=NO)SCC(=O)N(C)C
InChIInChI=1S/C6H12N2O2S/c1-5(7-10)11-4-6(9)8(2)3/h10H,4H2,1-3H3
InChIKeyXMXFKRNZEPAFCL-UHFFFAOYSA-N
XLogP0.62
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate (CID 86254496) is [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate is CC(=NO)SCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate?
The InChIKey is XMXFKRNZEPAFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-5(7-10)11-4-6(9)8(2)3/h10H,4H2,1-3H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate?
[2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate has a molecular weight of 176.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] N-hydroxyethanimidothioate is sourced from PubChem (CID 86254496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).