2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide

C12H22N2O3S — CID 81203582

IUPAC2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide
SMILESCCCC(C(=O)N1CC(CO)OCC1C)C(N)=S
InChIInChI=1S/C12H22N2O3S/c1-3-4-10(11(13)18)12(16)14-5-9(6-15)17-7-8(14)2/h8-10,15H,3-7H2,1-2H3,(H2,13,18)
InChIKeyRDYCUEKMEZCTFI-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.30
Rot. Bonds5

About 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide

2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide (PubChem CID 81203582) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide
PubChem CID81203582
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide
SMILESCCCC(C(=O)N1CC(CO)OCC1C)C(N)=S
InChIInChI=1S/C12H22N2O3S/c1-3-4-10(11(13)18)12(16)14-5-9(6-15)17-7-8(14)2/h8-10,15H,3-7H2,1-2H3,(H2,13,18)
InChIKeyRDYCUEKMEZCTFI-UHFFFAOYSA-N
XLogP0.30
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide 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 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide?
The IUPAC name of 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide (CID 81203582) is 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide is CCCC(C(=O)N1CC(CO)OCC1C)C(N)=S.
What is the InChIKey of 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide?
The InChIKey is RDYCUEKMEZCTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-3-4-10(11(13)18)12(16)14-5-9(6-15)17-7-8(14)2/h8-10,15H,3-7H2,1-2H3,(H2,13,18).
What are the key properties of 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide?
2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide has a molecular weight of 274.39 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]pentanethioamide is sourced from PubChem (CID 81203582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).