2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium

C21H38N3O2S3+ — CID 126478211

IUPAC2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=c1[nH]c(=O)c2sc(=S)sc2[nH]1
InChIInChI=1S/C16H36N.C5H2N2O2S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-2-1-3(7-4(9)6-2)12-5(10)11-1/h5-16H2,1-4H3;(H2,6,7,8,9)/q+1;
InChIKeyPEDJVONKHNYUGR-UHFFFAOYSA-N
MW460.76 g/mol
LogP6.07
Rot. Bonds12

About 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium

2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium (PubChem CID 126478211) has the molecular formula C21H38N3O2S3+ and a molecular weight of 460.76 g/mol. Its IUPAC name is 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium.

Molecular Properties

Compound Name2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium
PubChem CID126478211
Molecular FormulaC21H38N3O2S3+
Molecular Weight460.76 g/mol
Exact Mass460.21
IUPAC Name2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=c1[nH]c(=O)c2sc(=S)sc2[nH]1
InChIInChI=1S/C16H36N.C5H2N2O2S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-2-1-3(7-4(9)6-2)12-5(10)11-1/h5-16H2,1-4H3;(H2,6,7,8,9)/q+1;
InChIKeyPEDJVONKHNYUGR-UHFFFAOYSA-N
XLogP6.07
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetrabutylazanium;1,3,5-triazinane-2,4,6-trione
CID 66977649
tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;pentahydrate
CID 173386676
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
hydron;oxophosphane;tetrabutylazanium
CID 174884742
nonakis(tetrabutylazanium);hexafluoride;stiborate
CID 139650283
hydron;tetrabutylazanium;diiodide
CID 173281455
dibutyl(diheptyl)azanium
CID 87534229
potassium;tetrabutylazanium;diiodide
CID 144841578
bis(palladium(2+));bis(tetrabutylazanium);hexachloride
CID 51000427
tetrabutylazanium;chloride;hydrobromide
CID 160850218

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium?
The IUPAC name of 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium (CID 126478211) is 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium.
What is the SMILES notation for 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium?
The canonical SMILES for 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=c1[nH]c(=O)c2sc(=S)sc2[nH]1.
What is the InChIKey of 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium?
The InChIKey is PEDJVONKHNYUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C5H2N2O2S3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-2-1-3(7-4(9)6-2)12-5(10)11-1/h5-16H2,1-4H3;(H2,6,7,8,9)/q+1;.
What are the key properties of 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium?
2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium has a molecular weight of 460.76 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium is sourced from PubChem (CID 126478211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).