O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate

C13H25N2OS+ — CID 11872333

IUPACO-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate
SMILESCCNC(=S)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C13H24N2OS/c1-2-14-13(17)16-10-11-6-5-9-15-8-4-3-7-12(11)15/h11-12H,2-10H2,1H3,(H,14,17)/p+1/t11-,12+/m0/s1
InChIKeyYRHAROJFNDZGKJ-NWDGAFQWSA-O
MW257.42 g/mol
LogP0.74
Rot. Bonds3

About O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate

O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate (PubChem CID 11872333) has the molecular formula C13H25N2OS+ and a molecular weight of 257.42 g/mol. Its IUPAC name is O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate.

Molecular Properties

Compound NameO-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate
PubChem CID11872333
Molecular FormulaC13H25N2OS+
Molecular Weight257.42 g/mol
Exact Mass257.17
IUPAC NameO-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate
SMILESCCNC(=S)OC[C@@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C13H24N2OS/c1-2-14-13(17)16-10-11-6-5-9-15-8-4-3-7-12(11)15/h11-12H,2-10H2,1H3,(H,14,17)/p+1/t11-,12+/m0/s1
InChIKeyYRHAROJFNDZGKJ-NWDGAFQWSA-O
XLogP0.74
TPSA25.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate 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 O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate?
The IUPAC name of O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate (CID 11872333) is O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate.
What is the SMILES notation for O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate?
The canonical SMILES for O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate is CCNC(=S)OC[C@@H]1CCC[NH+]2CCCC[C@H]12.
What is the InChIKey of O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate?
The InChIKey is YRHAROJFNDZGKJ-NWDGAFQWSA-O. The full InChI is InChI=1S/C13H24N2OS/c1-2-14-13(17)16-10-11-6-5-9-15-8-4-3-7-12(11)15/h11-12H,2-10H2,1H3,(H,14,17)/p+1/t11-,12+/m0/s1.
What are the key properties of O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate?
O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate has a molecular weight of 257.42 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate is sourced from PubChem (CID 11872333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).