N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide

C13H26N2O2S — CID 113218445

IUPACN-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide
SMILESCCOCCCNC(=S)N1CC(C)OCC1CC
InChIInChI=1S/C13H26N2O2S/c1-4-12-10-17-11(3)9-15(12)13(18)14-7-6-8-16-5-2/h11-12H,4-10H2,1-3H3,(H,14,18)
InChIKeyNBFHDZZXJVSKBN-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.79
Rot. Bonds6

About N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide

N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide (PubChem CID 113218445) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide
PubChem CID113218445
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC NameN-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide
SMILESCCOCCCNC(=S)N1CC(C)OCC1CC
InChIInChI=1S/C13H26N2O2S/c1-4-12-10-17-11(3)9-15(12)13(18)14-7-6-8-16-5-2/h11-12H,4-10H2,1-3H3,(H,14,18)
InChIKeyNBFHDZZXJVSKBN-UHFFFAOYSA-N
XLogP1.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide 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 N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide (CID 113218445) is N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide is CCOCCCNC(=S)N1CC(C)OCC1CC.
What is the InChIKey of N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide?
The InChIKey is NBFHDZZXJVSKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-4-12-10-17-11(3)9-15(12)13(18)14-7-6-8-16-5-2/h11-12H,4-10H2,1-3H3,(H,14,18).
What are the key properties of N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide?
N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide has a molecular weight of 274.43 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-5-ethyl-2-methylmorpholine-4-carbothioamide is sourced from PubChem (CID 113218445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).