methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate

C7H14N2O2S — CID 154124027

IUPACmethyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate
SMILESCCN(CC)C(=O)C(=NO)SC
InChIInChI=1S/C7H14N2O2S/c1-4-9(5-2)7(10)6(8-11)12-3/h11H,4-5H2,1-3H3
InChIKeyCBDIAOVSGZAUSC-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.01
Rot. Bonds2

About methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate

methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate (PubChem CID 154124027) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate
PubChem CID154124027
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Namemethyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate
SMILESCCN(CC)C(=O)C(=NO)SC
InChIInChI=1S/C7H14N2O2S/c1-4-9(5-2)7(10)6(8-11)12-3/h11H,4-5H2,1-3H3
InChIKeyCBDIAOVSGZAUSC-UHFFFAOYSA-N
XLogP1.01
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.01
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 methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate?
The IUPAC name of methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate (CID 154124027) is methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate.
What is the SMILES notation for methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate?
The canonical SMILES for methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate is CCN(CC)C(=O)C(=NO)SC.
What is the InChIKey of methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate?
The InChIKey is CBDIAOVSGZAUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-4-9(5-2)7(10)6(8-11)12-3/h11H,4-5H2,1-3H3.
What are the key properties of methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate?
methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate has a molecular weight of 190.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethylamino)-N-hydroxy-2-oxoethanimidothioate is sourced from PubChem (CID 154124027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).