[2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate

C8H15N3O3S — CID 13321827

IUPAC[2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCNC(=O)O/N=C(\C)SCC(=O)N(C)C
InChIInChI=1S/C8H15N3O3S/c1-6(10-14-8(13)9-2)15-5-7(12)11(3)4/h5H2,1-4H3,(H,9,13)/b10-6+
InChIKeyZMLDHXURHVRVIF-UXBLZVDNSA-N
MW233.29 g/mol
LogP0.50
Rot. Bonds3

About [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate

[2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate (PubChem CID 13321827) has the molecular formula C8H15N3O3S and a molecular weight of 233.29 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate
PubChem CID13321827
Molecular FormulaC8H15N3O3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate
SMILESCNC(=O)O/N=C(\C)SCC(=O)N(C)C
InChIInChI=1S/C8H15N3O3S/c1-6(10-14-8(13)9-2)15-5-7(12)11(3)4/h5H2,1-4H3,(H,9,13)/b10-6+
InChIKeyZMLDHXURHVRVIF-UXBLZVDNSA-N
XLogP0.50
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
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'}

Analyze [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate (CID 13321827) is [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate is CNC(=O)O/N=C(\C)SCC(=O)N(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
The InChIKey is ZMLDHXURHVRVIF-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H15N3O3S/c1-6(10-14-8(13)9-2)15-5-7(12)11(3)4/h5H2,1-4H3,(H,9,13)/b10-6+.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate?
[2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate has a molecular weight of 233.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (1E)-N-(methylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 13321827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).