2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide

C11H20N2O3S3 — CID 114292395

IUPAC2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCSCC1S(C)(=O)=O)C(N)=S
InChIInChI=1S/C11H20N2O3S3/c1-4-11(2,9(12)17)10(14)13-5-6-18-7-8(13)19(3,15)16/h8H,4-7H2,1-3H3,(H2,12,17)
InChIKeyVVARYOQXQLIIAO-UHFFFAOYSA-N
MW324.49 g/mol
LogP0.63
Rot. Bonds4

About 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide

2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide (PubChem CID 114292395) has the molecular formula C11H20N2O3S3 and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide
PubChem CID114292395
Molecular FormulaC11H20N2O3S3
Molecular Weight324.49 g/mol
Exact Mass324.06
IUPAC Name2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCSCC1S(C)(=O)=O)C(N)=S
InChIInChI=1S/C11H20N2O3S3/c1-4-11(2,9(12)17)10(14)13-5-6-18-7-8(13)19(3,15)16/h8H,4-7H2,1-3H3,(H2,12,17)
InChIKeyVVARYOQXQLIIAO-UHFFFAOYSA-N
XLogP0.63
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide 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-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide?
The IUPAC name of 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide (CID 114292395) is 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide.
What is the SMILES notation for 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide?
The canonical SMILES for 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide is CCC(C)(C(=O)N1CCSCC1S(C)(=O)=O)C(N)=S.
What is the InChIKey of 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide?
The InChIKey is VVARYOQXQLIIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S3/c1-4-11(2,9(12)17)10(14)13-5-6-18-7-8(13)19(3,15)16/h8H,4-7H2,1-3H3,(H2,12,17).
What are the key properties of 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide?
2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide has a molecular weight of 324.49 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylsulfonylthiomorpholine-4-carbonyl)butanethioamide is sourced from PubChem (CID 114292395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).