methyl N,N-dimethyl-N'-nitrocarbamimidothioate

C4H9N3O2S — CID 73470834

IUPACmethyl N,N-dimethyl-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])N(C)C
InChIInChI=1S/C4H9N3O2S/c1-6(2)4(10-3)5-7(8)9/h1-3H3
InChIKeyOAVBPTLSVSRCDD-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.46
Rot. Bonds1

About methyl N,N-dimethyl-N'-nitrocarbamimidothioate

methyl N,N-dimethyl-N'-nitrocarbamimidothioate (PubChem CID 73470834) has the molecular formula C4H9N3O2S and a molecular weight of 163.20 g/mol. Its IUPAC name is methyl N,N-dimethyl-N'-nitrocarbamimidothioate.

Molecular Properties

Compound Namemethyl N,N-dimethyl-N'-nitrocarbamimidothioate
PubChem CID73470834
Molecular FormulaC4H9N3O2S
Molecular Weight163.20 g/mol
Exact Mass163.04
IUPAC Namemethyl N,N-dimethyl-N'-nitrocarbamimidothioate
SMILESCSC(=N[N+](=O)[O-])N(C)C
InChIInChI=1S/C4H9N3O2S/c1-6(2)4(10-3)5-7(8)9/h1-3H3
InChIKeyOAVBPTLSVSRCDD-UHFFFAOYSA-N
XLogP0.46
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-dimethyl-N'-nitrocarbamimidothioate?
The IUPAC name of methyl N,N-dimethyl-N'-nitrocarbamimidothioate (CID 73470834) is methyl N,N-dimethyl-N'-nitrocarbamimidothioate.
What is the SMILES notation for methyl N,N-dimethyl-N'-nitrocarbamimidothioate?
The canonical SMILES for methyl N,N-dimethyl-N'-nitrocarbamimidothioate is CSC(=N[N+](=O)[O-])N(C)C.
What is the InChIKey of methyl N,N-dimethyl-N'-nitrocarbamimidothioate?
The InChIKey is OAVBPTLSVSRCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2S/c1-6(2)4(10-3)5-7(8)9/h1-3H3.
What are the key properties of methyl N,N-dimethyl-N'-nitrocarbamimidothioate?
methyl N,N-dimethyl-N'-nitrocarbamimidothioate has a molecular weight of 163.20 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-dimethyl-N'-nitrocarbamimidothioate is sourced from PubChem (CID 73470834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).