3-ethoxy-2-methylpropanethioamide

C6H13NOS — CID 43175216

IUPAC3-ethoxy-2-methylpropanethioamide
SMILESCCOCC(C)C(N)=S
InChIInChI=1S/C6H13NOS/c1-3-8-4-5(2)6(7)9/h5H,3-4H2,1-2H3,(H2,7,9)
InChIKeyFGVFWZBOFBPJNN-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.95
Rot. Bonds4

About 3-ethoxy-2-methylpropanethioamide

3-ethoxy-2-methylpropanethioamide (PubChem CID 43175216) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 3-ethoxy-2-methylpropanethioamide.

Molecular Properties

Compound Name3-ethoxy-2-methylpropanethioamide
PubChem CID43175216
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name3-ethoxy-2-methylpropanethioamide
SMILESCCOCC(C)C(N)=S
InChIInChI=1S/C6H13NOS/c1-3-8-4-5(2)6(7)9/h5H,3-4H2,1-2H3,(H2,7,9)
InChIKeyFGVFWZBOFBPJNN-UHFFFAOYSA-N
XLogP0.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethoxy-2-methylpropanethioamide?
The IUPAC name of 3-ethoxy-2-methylpropanethioamide (CID 43175216) is 3-ethoxy-2-methylpropanethioamide.
What is the SMILES notation for 3-ethoxy-2-methylpropanethioamide?
The canonical SMILES for 3-ethoxy-2-methylpropanethioamide is CCOCC(C)C(N)=S.
What is the InChIKey of 3-ethoxy-2-methylpropanethioamide?
The InChIKey is FGVFWZBOFBPJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-3-8-4-5(2)6(7)9/h5H,3-4H2,1-2H3,(H2,7,9).
What are the key properties of 3-ethoxy-2-methylpropanethioamide?
3-ethoxy-2-methylpropanethioamide has a molecular weight of 147.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylpropanethioamide is sourced from PubChem (CID 43175216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).