Chemical ID: 6490965

Cc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2cccc3c2nccc3
Chemical ID:
6490965
Name [?]:
3-methyl-N-[2,2,2-trichloro-1-(8-quinolylthiocarbamoylamino)ethyl]-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2cccc3c2nccc3
InChi [?]:
InChI=1/C20H17Cl3N4OS/c1-12-5-2-7-14(11-12)17(28)26-18(20(21,22)23)27-19(29)25-15-9-3-6-13-8-4-10-24-16(13)15/h2-11,18H,1H3,(H,26,28)(H2,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,4,22,28,3,23,5,29,21,27,7,2,24,6,20,25,8,11,17,12,13,14,15,26,19,10,16,9,18/E:(21,22,23)/rA:29cCCCCCCCCONCCClClClNCSNCCCCCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;s12;s12;s11;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17Cl3N4OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:13.7107
Area:656.815
Solvation:-2.70966
Coulombic:-56.8085
Bond Count [?]
All:31
Single:21
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:467.799
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:5.46
LogP (Chemaxon):5.28

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Descriptor Annotations

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