methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate

C7H13N3O3S — CID 5366286

IUPACmethyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate
SMILESCNC(=O)O/N=C(/SC)C(=O)N(C)C
InChIInChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5+
InChIKeyKZAUOCCYDRDERY-WEVVVXLNSA-N
MW219.27 g/mol
LogP0.11
Rot. Bonds1

About methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate

methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate (PubChem CID 5366286) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate
PubChem CID5366286
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Namemethyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate
SMILESCNC(=O)O/N=C(/SC)C(=O)N(C)C
InChIInChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5+
InChIKeyKZAUOCCYDRDERY-WEVVVXLNSA-N
XLogP0.11
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.11
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate?
The IUPAC name of methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate (CID 5366286) is methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate.
What is the SMILES notation for methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate?
The canonical SMILES for methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate is CNC(=O)O/N=C(/SC)C(=O)N(C)C.
What is the InChIKey of methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate?
The InChIKey is KZAUOCCYDRDERY-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5+.
What are the key properties of methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate?
methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate has a molecular weight of 219.27 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-2-(dimethylamino)-N-(methylcarbamoyloxy)-2-oxoethanimidothioate is sourced from PubChem (CID 5366286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).