S-(2-acetamidoethyl) N-ethylcarbamothioate

C7H14N2O2S — CID 88842343

IUPACS-(2-acetamidoethyl) N-ethylcarbamothioate
SMILESCCNC(=O)SCCNC(C)=O
InChIInChI=1S/C7H14N2O2S/c1-3-8-7(11)12-5-4-9-6(2)10/h3-5H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyWGLYYAIUDVZJHJ-UHFFFAOYSA-N
MW190.27 g/mol
LogP0.59
Rot. Bonds4

About S-(2-acetamidoethyl) N-ethylcarbamothioate

S-(2-acetamidoethyl) N-ethylcarbamothioate (PubChem CID 88842343) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is S-(2-acetamidoethyl) N-ethylcarbamothioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) N-ethylcarbamothioate
PubChem CID88842343
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC NameS-(2-acetamidoethyl) N-ethylcarbamothioate
SMILESCCNC(=O)SCCNC(C)=O
InChIInChI=1S/C7H14N2O2S/c1-3-8-7(11)12-5-4-9-6(2)10/h3-5H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyWGLYYAIUDVZJHJ-UHFFFAOYSA-N
XLogP0.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(2-acetamidoethyl) N-ethylcarbamothioate 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 S-(2-acetamidoethyl) N-ethylcarbamothioate?
The IUPAC name of S-(2-acetamidoethyl) N-ethylcarbamothioate (CID 88842343) is S-(2-acetamidoethyl) N-ethylcarbamothioate.
What is the SMILES notation for S-(2-acetamidoethyl) N-ethylcarbamothioate?
The canonical SMILES for S-(2-acetamidoethyl) N-ethylcarbamothioate is CCNC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) N-ethylcarbamothioate?
The InChIKey is WGLYYAIUDVZJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-3-8-7(11)12-5-4-9-6(2)10/h3-5H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of S-(2-acetamidoethyl) N-ethylcarbamothioate?
S-(2-acetamidoethyl) N-ethylcarbamothioate has a molecular weight of 190.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) N-ethylcarbamothioate is sourced from PubChem (CID 88842343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).