6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium

C27H56N5S2+ — CID 22392524

IUPAC6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium
SMILESCCCCN(CCCC)c1nc(=S)[nH]c(=S)[nH]1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C11H20N4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9/h5-16H2,1-4H3;3-8H2,1-2H3,(H2,12,13,14,16,17)/q+1;
InChIKeyQREYIRLPVTXGHD-UHFFFAOYSA-N
MW514.91 g/mol
LogP8.61
Rot. Bonds19

About 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium

6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium (PubChem CID 22392524) has the molecular formula C27H56N5S2+ and a molecular weight of 514.91 g/mol. Its IUPAC name is 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium.

Molecular Properties

Compound Name6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium
PubChem CID22392524
Molecular FormulaC27H56N5S2+
Molecular Weight514.91 g/mol
Exact Mass514.40
IUPAC Name6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium
SMILESCCCCN(CCCC)c1nc(=S)[nH]c(=S)[nH]1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C11H20N4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9/h5-16H2,1-4H3;3-8H2,1-2H3,(H2,12,13,14,16,17)/q+1;
InChIKeyQREYIRLPVTXGHD-UHFFFAOYSA-N
XLogP8.61
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium?
The IUPAC name of 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium (CID 22392524) is 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium.
What is the SMILES notation for 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium?
The canonical SMILES for 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium is CCCCN(CCCC)c1nc(=S)[nH]c(=S)[nH]1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium?
The InChIKey is QREYIRLPVTXGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C11H20N4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-15(8-6-4-2)9-12-10(16)14-11(17)13-9/h5-16H2,1-4H3;3-8H2,1-2H3,(H2,12,13,14,16,17)/q+1;.
What are the key properties of 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium?
6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium has a molecular weight of 514.91 g/mol, XLogP of 8.61, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione;tetrabutylazanium is sourced from PubChem (CID 22392524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).