(2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate

C7H13N3O3S — CID 57306000

IUPAC(2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate
SMILESCC(=NOC(=O)N(C)C)SCC(N)=O
InChIInChI=1S/C7H13N3O3S/c1-5(14-4-6(8)11)9-13-7(12)10(2)3/h4H2,1-3H3,(H2,8,11)
InChIKeyYIRQUQBNRLMCJB-UHFFFAOYSA-N
MW219.27 g/mol
LogP0.24
Rot. Bonds3

About (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate

(2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate (PubChem CID 57306000) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate
PubChem CID57306000
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name(2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate
SMILESCC(=NOC(=O)N(C)C)SCC(N)=O
InChIInChI=1S/C7H13N3O3S/c1-5(14-4-6(8)11)9-13-7(12)10(2)3/h4H2,1-3H3,(H2,8,11)
InChIKeyYIRQUQBNRLMCJB-UHFFFAOYSA-N
XLogP0.24
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.24
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 (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate?
The IUPAC name of (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate (CID 57306000) is (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate.
What is the SMILES notation for (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate?
The canonical SMILES for (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate is CC(=NOC(=O)N(C)C)SCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate?
The InChIKey is YIRQUQBNRLMCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c1-5(14-4-6(8)11)9-13-7(12)10(2)3/h4H2,1-3H3,(H2,8,11).
What are the key properties of (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate?
(2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate has a molecular weight of 219.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) N-(dimethylcarbamoyloxy)ethanimidothioate is sourced from PubChem (CID 57306000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).