[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate

C20H24N2OS2 — CID 8818276

IUPAC[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H24N2OS2/c1-4-22(5-2)20(24)25-18(16-9-7-6-8-10-16)19(23)21-17-13-11-15(3)12-14-17/h6-14,18H,4-5H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyIVDBKJGEXBEGHE-SFHVURJKSA-N
MW372.56 g/mol
LogP5.03
Rot. Bonds6

About [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate (PubChem CID 8818276) has the molecular formula C20H24N2OS2 and a molecular weight of 372.56 g/mol. Its IUPAC name is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
PubChem CID8818276
Molecular FormulaC20H24N2OS2
Molecular Weight372.56 g/mol
Exact Mass372.13
IUPAC Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H24N2OS2/c1-4-22(5-2)20(24)25-18(16-9-7-6-8-10-16)19(23)21-17-13-11-15(3)12-14-17/h6-14,18H,4-5H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyIVDBKJGEXBEGHE-SFHVURJKSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.03
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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
CID 7841320
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
N,N-diethyl-4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzamide
CID 42905382
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818310
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42989770
[3-(diethylamino)-2,3-dioxo-1-phenylpropyl] N'-(4-methylphenyl)-N-phenylcarbamimidothioate
CID 5067376
2-hydroxy-N-(4-methylphenyl)-2-phenylacetamide
CID 3709657
[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-2-phenyl-2-phenylsulfanylacetamide
CID 2953057

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate (CID 8818276) is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
The InChIKey is IVDBKJGEXBEGHE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2OS2/c1-4-22(5-2)20(24)25-18(16-9-7-6-8-10-16)19(23)21-17-13-11-15(3)12-14-17/h6-14,18H,4-5H2,1-3H3,(H,21,23)/t18-/m0/s1.
What are the key properties of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate has a molecular weight of 372.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).