3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)

C12H12HgN4OS+2 — CID 50912126

IUPAC3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)
SMILESCOc1ccc([Hg+])cc1.S=c1[nH+]c[nH]c2nc[nH]c12
InChIInChI=1S/C7H7O.C5H4N4S.Hg/c1-8-7-5-3-2-4-6-7;10-5-3-4(7-1-6-3)8-2-9-5;/h3-6H,1H3;1-2H,(H2,6,7,8,9,10);/q;;+1/p+1
InChIKeyUKWCPRTYIRIOHI-UHFFFAOYSA-O
MW460.91 g/mol
LogP1.30
Rot. Bonds1

About 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)

3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+) (PubChem CID 50912126) has the molecular formula C12H12HgN4OS+2 and a molecular weight of 460.91 g/mol. Its IUPAC name is 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+).

Molecular Properties

Compound Name3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)
PubChem CID50912126
Molecular FormulaC12H12HgN4OS+2
Molecular Weight460.91 g/mol
Exact Mass462.04
IUPAC Name3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)
SMILESCOc1ccc([Hg+])cc1.S=c1[nH+]c[nH]c2nc[nH]c12
InChIInChI=1S/C7H7O.C5H4N4S.Hg/c1-8-7-5-3-2-4-6-7;10-5-3-4(7-1-6-3)8-2-9-5;/h3-6H,1H3;1-2H,(H2,6,7,8,9,10);/q;;+1/p+1
InChIKeyUKWCPRTYIRIOHI-UHFFFAOYSA-O
XLogP1.30
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)?
The IUPAC name of 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+) (CID 50912126) is 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+).
What is the SMILES notation for 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)?
The canonical SMILES for 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+) is COc1ccc([Hg+])cc1.S=c1[nH+]c[nH]c2nc[nH]c12.
What is the InChIKey of 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)?
The InChIKey is UKWCPRTYIRIOHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7O.C5H4N4S.Hg/c1-8-7-5-3-2-4-6-7;10-5-3-4(7-1-6-3)8-2-9-5;/h3-6H,1H3;1-2H,(H2,6,7,8,9,10);/q;;+1/p+1.
What are the key properties of 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+)?
3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+) has a molecular weight of 460.91 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurin-1-ium-6-thione;(4-methoxyphenyl)mercury(1+) is sourced from PubChem (CID 50912126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).