bis(O-benzyl carbamothioate);tetrabutylazanium

C32H54N3O2S2+ — CID 175257170

IUPACbis(O-benzyl carbamothioate);tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(=S)OCc1ccccc1.NC(=S)OCc1ccccc1
InChIInChI=1S/C16H36N.2C8H9NOS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*9-8(11)10-6-7-4-2-1-3-5-7/h5-16H2,1-4H3;2*1-5H,6H2,(H2,9,11)/q+1;;
InChIKeyGUQKZSCXTSWBDX-UHFFFAOYSA-N
MW576.94 g/mol
LogP7.90
Rot. Bonds16

About bis(O-benzyl carbamothioate);tetrabutylazanium

bis(O-benzyl carbamothioate);tetrabutylazanium (PubChem CID 175257170) has the molecular formula C32H54N3O2S2+ and a molecular weight of 576.94 g/mol. Its IUPAC name is bis(O-benzyl carbamothioate);tetrabutylazanium.

Molecular Properties

Compound Namebis(O-benzyl carbamothioate);tetrabutylazanium
PubChem CID175257170
Molecular FormulaC32H54N3O2S2+
Molecular Weight576.94 g/mol
Exact Mass576.37
IUPAC Namebis(O-benzyl carbamothioate);tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(=S)OCc1ccccc1.NC(=S)OCc1ccccc1
InChIInChI=1S/C16H36N.2C8H9NOS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*9-8(11)10-6-7-4-2-1-3-5-7/h5-16H2,1-4H3;2*1-5H,6H2,(H2,9,11)/q+1;;
InChIKeyGUQKZSCXTSWBDX-UHFFFAOYSA-N
XLogP7.90
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.94
LogP ≤ 57.90
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'}

Analyze bis(O-benzyl carbamothioate);tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
sodium;O-benzyl carbamothioate;carbamothioate
CID 166769787
6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
CID 14479936
benzyl acetate;dodecane
CID 138609592
benzyl-butyl-didodecylazanium
CID 156729719
phenol;tetrabutylazanium;tributyl(methyl)azanium
CID 157234529
O-benzyl chloromethanethioate
CID 15014336
benzyl heptadecanoate
CID 522569
carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium
CID 175257220
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059

Frequently Asked Questions

What is the IUPAC name of bis(O-benzyl carbamothioate);tetrabutylazanium?
The IUPAC name of bis(O-benzyl carbamothioate);tetrabutylazanium (CID 175257170) is bis(O-benzyl carbamothioate);tetrabutylazanium.
What is the SMILES notation for bis(O-benzyl carbamothioate);tetrabutylazanium?
The canonical SMILES for bis(O-benzyl carbamothioate);tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.NC(=S)OCc1ccccc1.NC(=S)OCc1ccccc1.
What is the InChIKey of bis(O-benzyl carbamothioate);tetrabutylazanium?
The InChIKey is GUQKZSCXTSWBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.2C8H9NOS/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*9-8(11)10-6-7-4-2-1-3-5-7/h5-16H2,1-4H3;2*1-5H,6H2,(H2,9,11)/q+1;;.
What are the key properties of bis(O-benzyl carbamothioate);tetrabutylazanium?
bis(O-benzyl carbamothioate);tetrabutylazanium has a molecular weight of 576.94 g/mol, XLogP of 7.90, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(O-benzyl carbamothioate);tetrabutylazanium is sourced from PubChem (CID 175257170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).