diethylcarbamothioyl N,N-diethylcarbamoperoxoate

C10H20N2O3S — CID 87091168

IUPACdiethylcarbamothioyl N,N-diethylcarbamoperoxoate
SMILESCCN(CC)C(=O)OOC(=S)N(CC)CC
InChIInChI=1S/C10H20N2O3S/c1-5-11(6-2)9(13)14-15-10(16)12(7-3)8-4/h5-8H2,1-4H3
InChIKeyAVXYCKORAFNLAU-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.02
Rot. Bonds4

About diethylcarbamothioyl N,N-diethylcarbamoperoxoate

diethylcarbamothioyl N,N-diethylcarbamoperoxoate (PubChem CID 87091168) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is diethylcarbamothioyl N,N-diethylcarbamoperoxoate.

Molecular Properties

Compound Namediethylcarbamothioyl N,N-diethylcarbamoperoxoate
PubChem CID87091168
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Namediethylcarbamothioyl N,N-diethylcarbamoperoxoate
SMILESCCN(CC)C(=O)OOC(=S)N(CC)CC
InChIInChI=1S/C10H20N2O3S/c1-5-11(6-2)9(13)14-15-10(16)12(7-3)8-4/h5-8H2,1-4H3
InChIKeyAVXYCKORAFNLAU-UHFFFAOYSA-N
XLogP2.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze diethylcarbamothioyl N,N-diethylcarbamoperoxoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethylcarbamothioyl N,N-diethylcarbamoperoxoate?
The IUPAC name of diethylcarbamothioyl N,N-diethylcarbamoperoxoate (CID 87091168) is diethylcarbamothioyl N,N-diethylcarbamoperoxoate.
What is the SMILES notation for diethylcarbamothioyl N,N-diethylcarbamoperoxoate?
The canonical SMILES for diethylcarbamothioyl N,N-diethylcarbamoperoxoate is CCN(CC)C(=O)OOC(=S)N(CC)CC.
What is the InChIKey of diethylcarbamothioyl N,N-diethylcarbamoperoxoate?
The InChIKey is AVXYCKORAFNLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-5-11(6-2)9(13)14-15-10(16)12(7-3)8-4/h5-8H2,1-4H3.
What are the key properties of diethylcarbamothioyl N,N-diethylcarbamoperoxoate?
diethylcarbamothioyl N,N-diethylcarbamoperoxoate has a molecular weight of 248.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamothioyl N,N-diethylcarbamoperoxoate is sourced from PubChem (CID 87091168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).