[cyano(methyl)amino]-oxo-sulfidoazanium

C2H3N3OS — CID 151077788

IUPAC[cyano(methyl)amino]-oxo-sulfidoazanium
SMILESCN(C#N)[N+](=O)[S-]
InChIInChI=1S/C2H3N3OS/c1-4(2-3)5(6)7/h1H3
InChIKeyMJMABLVPJALRQA-UHFFFAOYSA-N
MW117.13 g/mol
LogP-0.44
Rot. Bonds1

About [cyano(methyl)amino]-oxo-sulfidoazanium

[cyano(methyl)amino]-oxo-sulfidoazanium (PubChem CID 151077788) has the molecular formula C2H3N3OS and a molecular weight of 117.13 g/mol. Its IUPAC name is [cyano(methyl)amino]-oxo-sulfidoazanium.

Molecular Properties

Compound Name[cyano(methyl)amino]-oxo-sulfidoazanium
PubChem CID151077788
Molecular FormulaC2H3N3OS
Molecular Weight117.13 g/mol
Exact Mass117.00
IUPAC Name[cyano(methyl)amino]-oxo-sulfidoazanium
SMILESCN(C#N)[N+](=O)[S-]
InChIInChI=1S/C2H3N3OS/c1-4(2-3)5(6)7/h1H3
InChIKeyMJMABLVPJALRQA-UHFFFAOYSA-N
XLogP-0.44
TPSA47.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano(methyl)amino]-oxo-sulfidoazanium?
The IUPAC name of [cyano(methyl)amino]-oxo-sulfidoazanium (CID 151077788) is [cyano(methyl)amino]-oxo-sulfidoazanium.
What is the SMILES notation for [cyano(methyl)amino]-oxo-sulfidoazanium?
The canonical SMILES for [cyano(methyl)amino]-oxo-sulfidoazanium is CN(C#N)[N+](=O)[S-].
What is the InChIKey of [cyano(methyl)amino]-oxo-sulfidoazanium?
The InChIKey is MJMABLVPJALRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3OS/c1-4(2-3)5(6)7/h1H3.
What are the key properties of [cyano(methyl)amino]-oxo-sulfidoazanium?
[cyano(methyl)amino]-oxo-sulfidoazanium has a molecular weight of 117.13 g/mol, XLogP of -0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(methyl)amino]-oxo-sulfidoazanium is sourced from PubChem (CID 151077788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).