3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide

C11H22N2O5S3 — CID 63287722

IUPAC3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22N2O5S3/c1-18-7-6-13(5-2-11(12)19)21(16,17)10-3-8-20(14,15)9-4-10/h10H,2-9H2,1H3,(H2,12,19)
InChIKeyDZFDUBPVVROOGG-UHFFFAOYSA-N
MW358.51 g/mol
LogP-0.48
Rot. Bonds8

About 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide

3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide (PubChem CID 63287722) has the molecular formula C11H22N2O5S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
PubChem CID63287722
Molecular FormulaC11H22N2O5S3
Molecular Weight358.51 g/mol
Exact Mass358.07
IUPAC Name3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22N2O5S3/c1-18-7-6-13(5-2-11(12)19)21(16,17)10-3-8-20(14,15)9-4-10/h10H,2-9H2,1H3,(H2,12,19)
InChIKeyDZFDUBPVVROOGG-UHFFFAOYSA-N
XLogP-0.48
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide 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 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide (CID 63287722) is 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is DZFDUBPVVROOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S3/c1-18-7-6-13(5-2-11(12)19)21(16,17)10-3-8-20(14,15)9-4-10/h10H,2-9H2,1H3,(H2,12,19).
What are the key properties of 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide?
3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 358.51 g/mol, XLogP of -0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)sulfonyl-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 63287722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).