methyl N-ethyl-2-nitroethanimidothioate

C5H10N2O2S — CID 54531146

IUPACmethyl N-ethyl-2-nitroethanimidothioate
SMILESCC/N=C(/C[N+](=O)[O-])SC
InChIInChI=1S/C5H10N2O2S/c1-3-6-5(10-2)4-7(8)9/h3-4H2,1-2H3/b6-5-
InChIKeyYWQACUZGVABZRN-WAYWQWQTSA-N
MW162.21 g/mol
LogP1.04
Rot. Bonds3

About methyl N-ethyl-2-nitroethanimidothioate

methyl N-ethyl-2-nitroethanimidothioate (PubChem CID 54531146) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl N-ethyl-2-nitroethanimidothioate.

Molecular Properties

Compound Namemethyl N-ethyl-2-nitroethanimidothioate
PubChem CID54531146
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC Namemethyl N-ethyl-2-nitroethanimidothioate
SMILESCC/N=C(/C[N+](=O)[O-])SC
InChIInChI=1S/C5H10N2O2S/c1-3-6-5(10-2)4-7(8)9/h3-4H2,1-2H3/b6-5-
InChIKeyYWQACUZGVABZRN-WAYWQWQTSA-N
XLogP1.04
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
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': 'nitro_group', '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 N-ethyl-2-nitroethanimidothioate?
The IUPAC name of methyl N-ethyl-2-nitroethanimidothioate (CID 54531146) is methyl N-ethyl-2-nitroethanimidothioate.
What is the SMILES notation for methyl N-ethyl-2-nitroethanimidothioate?
The canonical SMILES for methyl N-ethyl-2-nitroethanimidothioate is CC/N=C(/C[N+](=O)[O-])SC.
What is the InChIKey of methyl N-ethyl-2-nitroethanimidothioate?
The InChIKey is YWQACUZGVABZRN-WAYWQWQTSA-N. The full InChI is InChI=1S/C5H10N2O2S/c1-3-6-5(10-2)4-7(8)9/h3-4H2,1-2H3/b6-5-.
What are the key properties of methyl N-ethyl-2-nitroethanimidothioate?
methyl N-ethyl-2-nitroethanimidothioate has a molecular weight of 162.21 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-2-nitroethanimidothioate is sourced from PubChem (CID 54531146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).