[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate

C19H21FN2OS2 — CID 7841320

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C19H21FN2OS2/c1-3-22(4-2)19(24)25-17(14-8-6-5-7-9-14)18(23)21-16-12-10-15(20)11-13-16/h5-13,17H,3-4H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyINOYCZBWZWWKSJ-QGZVFWFLSA-N
MW376.52 g/mol
LogP4.87
Rot. Bonds6

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate (PubChem CID 7841320) has the molecular formula C19H21FN2OS2 and a molecular weight of 376.52 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
PubChem CID7841320
Molecular FormulaC19H21FN2OS2
Molecular Weight376.52 g/mol
Exact Mass376.11
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C19H21FN2OS2/c1-3-22(4-2)19(24)25-17(14-8-6-5-7-9-14)18(23)21-16-12-10-15(20)11-13-16/h5-13,17H,3-4H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyINOYCZBWZWWKSJ-QGZVFWFLSA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.87
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
(2-amino-2-oxo-1-phenylethyl) N,N-diethylcarbamodithioate
CID 46689906
ethyl 2-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylacetate
CID 3505368
N,N-diethyl-4-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzamide
CID 42905382
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
2-[ethyl(2-hydroxyethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 110881216
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 42989770
[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
2-(4-fluoroanilino)-N-(4-fluorophenyl)-2-phenylacetamide
CID 46799428
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate (CID 7841320) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
The InChIKey is INOYCZBWZWWKSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21FN2OS2/c1-3-22(4-2)19(24)25-17(14-8-6-5-7-9-14)18(23)21-16-12-10-15(20)11-13-16/h5-13,17H,3-4H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate has a molecular weight of 376.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 7841320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).