sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate

C5H7N4NaS2 — CID 119079291

IUPACsodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate
SMILESCN(C)c1nc(=S)nc([S-])[nH]1.[Na+]
InChIInChI=1S/C5H8N4S2.Na/c1-9(2)3-6-4(10)8-5(11)7-3;/h1-2H3,(H2,6,7,8,10,11);/q;+1/p-1
InChIKeyXNXQODDOBONUSM-UHFFFAOYSA-M
MW210.26 g/mol
LogP-2.49
Rot. Bonds1

About sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate

sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate (PubChem CID 119079291) has the molecular formula C5H7N4NaS2 and a molecular weight of 210.26 g/mol. Its IUPAC name is sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate.

Molecular Properties

Compound Namesodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate
PubChem CID119079291
Molecular FormulaC5H7N4NaS2
Molecular Weight210.26 g/mol
Exact Mass210.00
IUPAC Namesodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate
SMILESCN(C)c1nc(=S)nc([S-])[nH]1.[Na+]
InChIInChI=1S/C5H8N4S2.Na/c1-9(2)3-6-4(10)8-5(11)7-3;/h1-2H3,(H2,6,7,8,10,11);/q;+1/p-1
InChIKeyXNXQODDOBONUSM-UHFFFAOYSA-M
XLogP-2.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 5-2.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
The IUPAC name of sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate (CID 119079291) is sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate.
What is the SMILES notation for sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
The canonical SMILES for sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate is CN(C)c1nc(=S)nc([S-])[nH]1.[Na+].
What is the InChIKey of sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
The InChIKey is XNXQODDOBONUSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N4S2.Na/c1-9(2)3-6-4(10)8-5(11)7-3;/h1-2H3,(H2,6,7,8,10,11);/q;+1/p-1.
What are the key properties of sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate has a molecular weight of 210.26 g/mol, XLogP of -2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(dimethylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate is sourced from PubChem (CID 119079291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).