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

C8H18N2O2S2 — CID 43807793

IUPAC3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide
SMILESCCS(=O)(=O)CCN(C)CCC(N)=S
InChIInChI=1S/C8H18N2O2S2/c1-3-14(11,12)7-6-10(2)5-4-8(9)13/h3-7H2,1-2H3,(H2,9,13)
InChIKeyJMWXZFDFEZNOOG-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.03
Rot. Bonds7

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

3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide (PubChem CID 43807793) has the molecular formula C8H18N2O2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide
PubChem CID43807793
Molecular FormulaC8H18N2O2S2
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Name3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide
SMILESCCS(=O)(=O)CCN(C)CCC(N)=S
InChIInChI=1S/C8H18N2O2S2/c1-3-14(11,12)7-6-10(2)5-4-8(9)13/h3-7H2,1-2H3,(H2,9,13)
InChIKeyJMWXZFDFEZNOOG-UHFFFAOYSA-N
XLogP0.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide?
The IUPAC name of 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide (CID 43807793) is 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide?
The canonical SMILES for 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide is CCS(=O)(=O)CCN(C)CCC(N)=S.
What is the InChIKey of 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide?
The InChIKey is JMWXZFDFEZNOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S2/c1-3-14(11,12)7-6-10(2)5-4-8(9)13/h3-7H2,1-2H3,(H2,9,13).
What are the key properties of 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide?
3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide has a molecular weight of 238.38 g/mol, XLogP of 0.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylsulfonylethyl(methyl)amino]propanethioamide is sourced from PubChem (CID 43807793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).