3-[methyl(2-methylsulfonylethyl)amino]propanethioamide

C7H16N2O2S2 — CID 60916769

IUPAC3-[methyl(2-methylsulfonylethyl)amino]propanethioamide
SMILESCN(CCC(N)=S)CCS(C)(=O)=O
InChIInChI=1S/C7H16N2O2S2/c1-9(4-3-7(8)12)5-6-13(2,10)11/h3-6H2,1-2H3,(H2,8,12)
InChIKeyGDCSHJFPROCOGX-UHFFFAOYSA-N
MW224.35 g/mol
LogP-0.36
Rot. Bonds6

About 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide

3-[methyl(2-methylsulfonylethyl)amino]propanethioamide (PubChem CID 60916769) has the molecular formula C7H16N2O2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methyl(2-methylsulfonylethyl)amino]propanethioamide
PubChem CID60916769
Molecular FormulaC7H16N2O2S2
Molecular Weight224.35 g/mol
Exact Mass224.07
IUPAC Name3-[methyl(2-methylsulfonylethyl)amino]propanethioamide
SMILESCN(CCC(N)=S)CCS(C)(=O)=O
InChIInChI=1S/C7H16N2O2S2/c1-9(4-3-7(8)12)5-6-13(2,10)11/h3-6H2,1-2H3,(H2,8,12)
InChIKeyGDCSHJFPROCOGX-UHFFFAOYSA-N
XLogP-0.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[methyl(2-methylsulfonylethyl)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-[methyl(2-methylsulfonylethyl)amino]propanethioamide?
The IUPAC name of 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide (CID 60916769) is 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide.
What is the SMILES notation for 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide?
The canonical SMILES for 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide is CN(CCC(N)=S)CCS(C)(=O)=O.
What is the InChIKey of 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide?
The InChIKey is GDCSHJFPROCOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S2/c1-9(4-3-7(8)12)5-6-13(2,10)11/h3-6H2,1-2H3,(H2,8,12).
What are the key properties of 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide?
3-[methyl(2-methylsulfonylethyl)amino]propanethioamide has a molecular weight of 224.35 g/mol, XLogP of -0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylsulfonylethyl)amino]propanethioamide is sourced from PubChem (CID 60916769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).