zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate

C10H16N4O5S2Zn — CID 135691060

IUPACzinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate
SMILESCc1cc(=O)[nH]c([S-])n1.Cc1cc(=O)[nH]c([S-])n1.O.O.O.[Zn+2]
InChIInChI=1S/2C5H6N2OS.3H2O.Zn/c2*1-3-2-4(8)7-5(9)6-3;;;;/h2*2H,1H3,(H2,6,7,8,9);3*1H2;/q;;;;;+2/p-2
InChIKeyAZYADDAFCYBQTC-UHFFFAOYSA-L
MW401.79 g/mol
LogP-2.51
Rot. Bonds

About zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate

zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate (PubChem CID 135691060) has the molecular formula C10H16N4O5S2Zn and a molecular weight of 401.79 g/mol. Its IUPAC name is zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate.

Molecular Properties

Compound Namezinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate
PubChem CID135691060
Molecular FormulaC10H16N4O5S2Zn
Molecular Weight401.79 g/mol
Exact Mass399.99
IUPAC Namezinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate
SMILESCc1cc(=O)[nH]c([S-])n1.Cc1cc(=O)[nH]c([S-])n1.O.O.O.[Zn+2]
InChIInChI=1S/2C5H6N2OS.3H2O.Zn/c2*1-3-2-4(8)7-5(9)6-3;;;;/h2*2H,1H3,(H2,6,7,8,9);3*1H2;/q;;;;;+2/p-2
InChIKeyAZYADDAFCYBQTC-UHFFFAOYSA-L
XLogP-2.51
TPSA186.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate?
The IUPAC name of zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate (CID 135691060) is zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate.
What is the SMILES notation for zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate?
The canonical SMILES for zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate is Cc1cc(=O)[nH]c([S-])n1.Cc1cc(=O)[nH]c([S-])n1.O.O.O.[Zn+2].
What is the InChIKey of zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate?
The InChIKey is AZYADDAFCYBQTC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H6N2OS.3H2O.Zn/c2*1-3-2-4(8)7-5(9)6-3;;;;/h2*2H,1H3,(H2,6,7,8,9);3*1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate?
zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate has a molecular weight of 401.79 g/mol, XLogP of -2.51, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-methyl-6-oxo-1H-pyrimidine-2-thiolate);trihydrate is sourced from PubChem (CID 135691060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).