sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate

C6H5N4NaS2 — CID 4778788

IUPACsodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate
SMILESCSc1nc(N)nc([S-])c1C#N.[Na+]
InChIInChI=1S/C6H6N4S2.Na/c1-12-5-3(2-7)4(11)9-6(8)10-5;/h1H3,(H3,8,9,10,11);/q;+1/p-1
InChIKeyUNQYBWYCZAZYNW-UHFFFAOYSA-M
MW220.26 g/mol
LogP-2.44
Rot. Bonds1

About sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate

sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate (PubChem CID 4778788) has the molecular formula C6H5N4NaS2 and a molecular weight of 220.26 g/mol. Its IUPAC name is sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate.

Molecular Properties

Compound Namesodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate
PubChem CID4778788
Molecular FormulaC6H5N4NaS2
Molecular Weight220.26 g/mol
Exact Mass219.99
IUPAC Namesodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate
SMILESCSc1nc(N)nc([S-])c1C#N.[Na+]
InChIInChI=1S/C6H6N4S2.Na/c1-12-5-3(2-7)4(11)9-6(8)10-5;/h1H3,(H3,8,9,10,11);/q;+1/p-1
InChIKeyUNQYBWYCZAZYNW-UHFFFAOYSA-M
XLogP-2.44
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate?
The IUPAC name of sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate (CID 4778788) is sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate.
What is the SMILES notation for sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate?
The canonical SMILES for sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate is CSc1nc(N)nc([S-])c1C#N.[Na+].
What is the InChIKey of sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate?
The InChIKey is UNQYBWYCZAZYNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N4S2.Na/c1-12-5-3(2-7)4(11)9-6(8)10-5;/h1H3,(H3,8,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate?
sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate has a molecular weight of 220.26 g/mol, XLogP of -2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-5-cyano-6-methylsulfanylpyrimidine-4-thiolate is sourced from PubChem (CID 4778788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).