S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate

C15H28N2O3S — CID 13017558

IUPACS-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate
SMILESCC(=O)SCC(CC(C)C)C(=O)NCCN1CCOCC1
InChIInChI=1S/C15H28N2O3S/c1-12(2)10-14(11-21-13(3)18)15(19)16-4-5-17-6-8-20-9-7-17/h12,14H,4-11H2,1-3H3,(H,16,19)
InChIKeyGHWMYEDCFGVYNH-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.38
Rot. Bonds8

About S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate

S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate (PubChem CID 13017558) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate.

Molecular Properties

Compound NameS-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate
PubChem CID13017558
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC NameS-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate
SMILESCC(=O)SCC(CC(C)C)C(=O)NCCN1CCOCC1
InChIInChI=1S/C15H28N2O3S/c1-12(2)10-14(11-21-13(3)18)15(19)16-4-5-17-6-8-20-9-7-17/h12,14H,4-11H2,1-3H3,(H,16,19)
InChIKeyGHWMYEDCFGVYNH-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate 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 S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate?
The IUPAC name of S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate (CID 13017558) is S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate.
What is the SMILES notation for S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate?
The canonical SMILES for S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate is CC(=O)SCC(CC(C)C)C(=O)NCCN1CCOCC1.
What is the InChIKey of S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate?
The InChIKey is GHWMYEDCFGVYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-12(2)10-14(11-21-13(3)18)15(19)16-4-5-17-6-8-20-9-7-17/h12,14H,4-11H2,1-3H3,(H,16,19).
What are the key properties of S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate?
S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate has a molecular weight of 316.47 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)pentyl] ethanethioate is sourced from PubChem (CID 13017558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).