nickel;1H-pyrimidine-2-thione

C4H4N2NiS — CID 54607662

IUPACnickel;1H-pyrimidine-2-thione
SMILESS=c1nccc[nH]1.[Ni]
InChIInChI=1S/C4H4N2S.Ni/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);
InChIKeyRHVBPNCWJSEEPL-UHFFFAOYSA-N
MW170.85 g/mol
LogP1.14
Rot. Bonds

About nickel;1H-pyrimidine-2-thione

nickel;1H-pyrimidine-2-thione (PubChem CID 54607662) has the molecular formula C4H4N2NiS and a molecular weight of 170.85 g/mol. Its IUPAC name is nickel;1H-pyrimidine-2-thione.

Molecular Properties

Compound Namenickel;1H-pyrimidine-2-thione
PubChem CID54607662
Molecular FormulaC4H4N2NiS
Molecular Weight170.85 g/mol
Exact Mass169.94
IUPAC Namenickel;1H-pyrimidine-2-thione
SMILESS=c1nccc[nH]1.[Ni]
InChIInChI=1S/C4H4N2S.Ni/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);
InChIKeyRHVBPNCWJSEEPL-UHFFFAOYSA-N
XLogP1.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.85
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel;1H-pyrimidine-2-thione?
The IUPAC name of nickel;1H-pyrimidine-2-thione (CID 54607662) is nickel;1H-pyrimidine-2-thione.
What is the SMILES notation for nickel;1H-pyrimidine-2-thione?
The canonical SMILES for nickel;1H-pyrimidine-2-thione is S=c1nccc[nH]1.[Ni].
What is the InChIKey of nickel;1H-pyrimidine-2-thione?
The InChIKey is RHVBPNCWJSEEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2S.Ni/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);.
What are the key properties of nickel;1H-pyrimidine-2-thione?
nickel;1H-pyrimidine-2-thione has a molecular weight of 170.85 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;1H-pyrimidine-2-thione is sourced from PubChem (CID 54607662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).