Chemical ID: 6176960

c1ccc(cc1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2cccc3c2nccc3
Chemical ID:
6176960
Name [?]:
3-phenyl-N-[2,2,2-trichloro-1-(8-quinolylthiocarbamoylamino)ethyl]-prop-2-enamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2cccc3c2nccc3
InChi [?]:
InChI=1/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,29,3,5,24,30,22,7,8,28,4,25,21,9,26,12,18,13,14,15,16,27,20,11,17,10,19/E:(2,3)(6,7)(22,23,24)/rA:30cCCCCCCCCCONCCClClClNCSNCCCCCCNCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;s13;s13;s13;s12;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;d27;s28;s25d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17Cl3N4OS
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.2017
Area:658.783
Solvation:-3.26791
Coulombic:-56.3723
Bond Count [?]
All:32
Single:21
Double:11
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:479.81
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:5.29
LogP (Chemaxon):5.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue