2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide

C10H20N2O2S3 — CID 66384091

IUPAC2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C10H20N2O2S3/c1-3-8(10(11)15)12-5-6-16-7-9(12)17(13,14)4-2/h8-9H,3-7H2,1-2H3,(H2,11,15)
InChIKeyUNHREJUQWPCUTO-UHFFFAOYSA-N
MW296.48 g/mol
LogP0.86
Rot. Bonds5

About 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide

2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide (PubChem CID 66384091) has the molecular formula C10H20N2O2S3 and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide.

Molecular Properties

Compound Name2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide
PubChem CID66384091
Molecular FormulaC10H20N2O2S3
Molecular Weight296.48 g/mol
Exact Mass296.07
IUPAC Name2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide
SMILESCCC(C(N)=S)N1CCSCC1S(=O)(=O)CC
InChIInChI=1S/C10H20N2O2S3/c1-3-8(10(11)15)12-5-6-16-7-9(12)17(13,14)4-2/h8-9H,3-7H2,1-2H3,(H2,11,15)
InChIKeyUNHREJUQWPCUTO-UHFFFAOYSA-N
XLogP0.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
CID 66381764
3-ethyl-2-(3-ethylsulfonylthiomorpholin-4-yl)pentan-1-amine
CID 66381953
ethyl 2-(3-ethylsulfonylthiomorpholin-4-yl)propanoate
CID 66378086
2-(3-ethylsulfonylthiomorpholin-4-yl)propanehydrazide
CID 66377938
2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368769
3-(3-ethylsulfonylthiomorpholin-4-yl)propanamide
CID 66377719
1-(3-ethylsulfonylthiomorpholin-4-yl)-1-phenylpropan-2-amine
CID 66382331
2-(3-ethylsulfonylthiomorpholin-4-yl)nonan-1-amine
CID 66383124
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287
2-(3-ethylsulfonylthiomorpholin-4-yl)-1-piperazin-1-ylpropan-1-one
CID 66381961
2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]butan-1-amine
CID 66376993
1-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclobutane-1-carbothioamide
CID 80590660

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide?
The IUPAC name of 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide (CID 66384091) is 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide.
What is the SMILES notation for 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide?
The canonical SMILES for 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide is CCC(C(N)=S)N1CCSCC1S(=O)(=O)CC.
What is the InChIKey of 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide?
The InChIKey is UNHREJUQWPCUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S3/c1-3-8(10(11)15)12-5-6-16-7-9(12)17(13,14)4-2/h8-9H,3-7H2,1-2H3,(H2,11,15).
What are the key properties of 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide?
2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide has a molecular weight of 296.48 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylthiomorpholin-4-yl)butanethioamide is sourced from PubChem (CID 66384091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).