S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate

C9H16N2O3S — CID 20540303

IUPACS-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCC(=O)NC(C)=O
InChIInChI=1S/C9H16N2O3S/c1-4-11(5-2)9(14)15-6-8(13)10-7(3)12/h4-6H2,1-3H3,(H,10,12,13)
InChIKeyOAMKUDSMBLTVJN-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.84
Rot. Bonds4

About S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate

S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate (PubChem CID 20540303) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate
PubChem CID20540303
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC NameS-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)SCC(=O)NC(C)=O
InChIInChI=1S/C9H16N2O3S/c1-4-11(5-2)9(14)15-6-8(13)10-7(3)12/h4-6H2,1-3H3,(H,10,12,13)
InChIKeyOAMKUDSMBLTVJN-UHFFFAOYSA-N
XLogP0.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate?
The IUPAC name of S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate (CID 20540303) is S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate.
What is the SMILES notation for S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate?
The canonical SMILES for S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate is CCN(CC)C(=O)SCC(=O)NC(C)=O.
What is the InChIKey of S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate?
The InChIKey is OAMKUDSMBLTVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-4-11(5-2)9(14)15-6-8(13)10-7(3)12/h4-6H2,1-3H3,(H,10,12,13).
What are the key properties of S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate?
S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate has a molecular weight of 232.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamido-2-oxoethyl) N,N-diethylcarbamothioate is sourced from PubChem (CID 20540303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).