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

C11H19N4NaS2 — CID 23690101

IUPACsodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate
SMILESCCCCN(CCCC)c1nc(=S)nc([S-])[nH]1.[Na+]
InChIInChI=1S/C11H20N4S2.Na/c1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9;/h3-8H2,1-2H3,(H2,12,13,14,16,17);/q;+1/p-1
InChIKeyGXEUROYDQLPGAN-UHFFFAOYSA-M
MW294.42 g/mol
LogP-0.15
Rot. Bonds7

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

sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate (PubChem CID 23690101) has the molecular formula C11H19N4NaS2 and a molecular weight of 294.42 g/mol. Its IUPAC name is sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate.

Molecular Properties

Compound Namesodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate
PubChem CID23690101
Molecular FormulaC11H19N4NaS2
Molecular Weight294.42 g/mol
Exact Mass294.09
IUPAC Namesodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate
SMILESCCCCN(CCCC)c1nc(=S)nc([S-])[nH]1.[Na+]
InChIInChI=1S/C11H20N4S2.Na/c1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9;/h3-8H2,1-2H3,(H2,12,13,14,16,17);/q;+1/p-1
InChIKeyGXEUROYDQLPGAN-UHFFFAOYSA-M
XLogP-0.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 5-0.15
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-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
The IUPAC name of sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate (CID 23690101) is sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate.
What is the SMILES notation for sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
The canonical SMILES for sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate is CCCCN(CCCC)c1nc(=S)nc([S-])[nH]1.[Na+].
What is the InChIKey of sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
The InChIKey is GXEUROYDQLPGAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N4S2.Na/c1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9;/h3-8H2,1-2H3,(H2,12,13,14,16,17);/q;+1/p-1.
What are the key properties of sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate?
sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate has a molecular weight of 294.42 g/mol, XLogP of -0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(dibutylamino)-4-sulfanylidene-1H-1,3,5-triazine-2-thiolate is sourced from PubChem (CID 23690101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).