2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium

C6H4N4OS — CID 162701318

IUPAC2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium
SMILESNc1ncc(C(=O)C#[N+][S-])cn1
InChIInChI=1S/C6H4N4OS/c7-6-8-1-4(2-9-6)5(11)3-10-12/h1-2H,(H2,7,8,9)
InChIKeyXQCZUARVQOREFX-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.04
Rot. Bonds1

About 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium

2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium (PubChem CID 162701318) has the molecular formula C6H4N4OS and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium
PubChem CID162701318
Molecular FormulaC6H4N4OS
Molecular Weight180.19 g/mol
Exact Mass180.01
IUPAC Name2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium
SMILESNc1ncc(C(=O)C#[N+][S-])cn1
InChIInChI=1S/C6H4N4OS/c7-6-8-1-4(2-9-6)5(11)3-10-12/h1-2H,(H2,7,8,9)
InChIKeyXQCZUARVQOREFX-UHFFFAOYSA-N
XLogP0.04
TPSA73.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium (CID 162701318) is 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium is Nc1ncc(C(=O)C#[N+][S-])cn1.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium?
The InChIKey is XQCZUARVQOREFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4OS/c7-6-8-1-4(2-9-6)5(11)3-10-12/h1-2H,(H2,7,8,9).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium?
2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium has a molecular weight of 180.19 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-2-oxo-N-sulfidoacetonitrilium is sourced from PubChem (CID 162701318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).