Diphenyl acetamidotrichloroethyl fluoronitrophenyl thiourea

C₂₃H₁₈Cl₃FN₄O₃SCAS 905973-89-9555.83 g/mol

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Alkyl halide Amide Aryl halide Nitro

Properties

Molecular formula: C₂₃H₁₈Cl₃FN₄O₃S
Molar mass: 555.83 g/mol
Exact mass: 554.0149 Da
logP: 5.66Crippen estimate
Polar surface area: 96.3 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

905973-89-9

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC3=CC(=C(C=C3)F)[N+](=O)[O-]

InChIKey

HLCDNLNLQNYZTK-UHFFFAOYSA-N

InChI

InChI=1S/C23H18Cl3FN4O3S/c24-23(25,26)21(30-22(35)28-16-11-12-17(27)18(13-16)31(33)34)29-20(32)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,29,32)(H2,28,30,35)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.43 (dd, J = 1.6 Hz, J(H,F) = 5.5 Hz, 1H), 7.86 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 5.5 Hz, 1H), 7.29 (dd, J = 7.7 Hz, J(H,F) = 8.8 Hz, 1H), 7.28 (m, J = 7.7 Hz, 4H), 7.23 (m, J = 7.7, 1.6 Hz, 4H), 7.19 (t, J = 5.0 Hz, 1H), 7.18 (m, J = 7.7, 1.6 Hz, 2H), 5.90 (br d, J = 5.0 Hz, 1H), 5.08 (s, 1H), 5.00 (br d, J = 5.0 Hz, 1H), 5.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 182.0, 177.1, 153.8 (d, J(C,F) = 245.0 Hz), 139.7, 134.5 (d, J(C,F) = 3.2 Hz), 133.9 (d, J(C,F) = 21.0 Hz), 128.6, 127.6, 127.3, 127.2 (d, J(C,F) = 8.0 Hz), 115.9 (d, J(C,F) = 8.0 Hz), 115.2 (d, J(C,F) = 21.0 Hz), 98.1, 68.5, 63.9.

[M + H]+

[M + H]+ Calcd for C23H19Cl3FN4O3S 555.0222

[M + Na]+

[M + Na]+ Calcd for C23H18Cl3FN4NaO3S 577.0041

[M − H]−

[M − H]− Calcd for C23H17Cl3FN4O3S 553.0076

Elemental analysis

Anal. Calcd for C23H18Cl3FN4O3S: C, 49.70; H, 3.26; N, 10.08; S, 5.77.