(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate

C13H18N2OS2 — CID 46689906

IUPAC(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C(N)=O)c1ccccc1
InChIInChI=1S/C13H18N2OS2/c1-3-15(4-2)13(17)18-11(12(14)16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H2,14,16)
InChIKeyAMRQJCBQPNQPJD-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.57
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate

(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate (PubChem CID 46689906) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
PubChem CID46689906
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SC(C(N)=O)c1ccccc1
InChIInChI=1S/C13H18N2OS2/c1-3-15(4-2)13(17)18-11(12(14)16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H2,14,16)
InChIKeyAMRQJCBQPNQPJD-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 8818276
[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
ethyl 2-(diethylcarbamoylsulfanyl)-2-phenylacetate
CID 169440158
(2R)-2-methylsulfanyl-2-phenylacetamide
CID 101026307
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
(2-benzylselanyl-1-phenylethyl) N,N-diethylcarbamodithioate
CID 138983211
3-amino-N-ethyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877901
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
2-butylsulfanyl-N,N-diethyl-2-phenylacetamide
CID 112795257
N,N-diethyl-2-(2-methylpropylsulfanyl)-2-phenylacetamide
CID 112795259
ethyl 2-methylsulfanylcarbothioylsulfanyl-2-phenylacetate
CID 102322728

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate (CID 46689906) is (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SC(C(N)=O)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate?
The InChIKey is AMRQJCBQPNQPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-3-15(4-2)13(17)18-11(12(14)16)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3,(H2,14,16).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate?
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate has a molecular weight of 282.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 46689906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).