methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate

C5H9N3O3S — CID 22119468

IUPACmethyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate
SMILESCS/C(=N\[N+](=O)[O-])N(C)C(C)=O
InChIInChI=1S/C5H9N3O3S/c1-4(9)7(2)5(12-3)6-8(10)11/h1-3H3/b6-5-
InChIKeyLPLPDXMGNOUXSY-WAYWQWQTSA-N
MW191.21 g/mol
LogP0.38
Rot. Bonds1

About methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate

methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate (PubChem CID 22119468) has the molecular formula C5H9N3O3S and a molecular weight of 191.21 g/mol. Its IUPAC name is methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate
PubChem CID22119468
Molecular FormulaC5H9N3O3S
Molecular Weight191.21 g/mol
Exact Mass191.04
IUPAC Namemethyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate
SMILESCS/C(=N\[N+](=O)[O-])N(C)C(C)=O
InChIInChI=1S/C5H9N3O3S/c1-4(9)7(2)5(12-3)6-8(10)11/h1-3H3/b6-5-
InChIKeyLPLPDXMGNOUXSY-WAYWQWQTSA-N
XLogP0.38
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 50.38
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': 'N-nitroso', '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-acetyl-N-methyl-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate (CID 22119468) is methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate is CS/C(=N\[N+](=O)[O-])N(C)C(C)=O.
What is the InChIKey of methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate?
The InChIKey is LPLPDXMGNOUXSY-WAYWQWQTSA-N. The full InChI is InChI=1S/C5H9N3O3S/c1-4(9)7(2)5(12-3)6-8(10)11/h1-3H3/b6-5-.
What are the key properties of methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate?
methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate has a molecular weight of 191.21 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-acetyl-N-methyl-N'-nitrocarbamimidothioate is sourced from PubChem (CID 22119468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).