Chemical ID: 7039064

CCOc1ccc(cc1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)Cc2ccc(cc2)C
Chemical ID:
7039064
Name [?]:
2-(p-tolyl)-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)thiocarbamoylamino]ethyl]-acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)Cc2ccc(cc2)C
InChi [?]:
InChI=1/C20H22Cl3N3O2S/c1-3-28-16-10-8-15(9-11-16)24-19(29)26-18(20(21,22)23)25-17(27)12-14-6-4-13(2)5-7-14/h4-11,18H,3,12H2,1-2H3,(H,25,27)(H2,24,26,29)
InChi Info:
AuxInfo=1/1/N:1,29,2,25,27,24,28,6,8,5,9,22,26,23,7,4,20,14,11,15,16,17,18,10,19,13,21,3,12/E:(4,5)(6,7)(8,9)(10,11)(21,22,23)/rA:29cCCOCCCCCCNCSNCCClClClNCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s15;s15;s14;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22Cl3N3O2S
All Atoms:51
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:13.3265
Area:691.017
Solvation:-3.94896
Coulombic:-56.4713
Bond Count [?]
All:30
Single:22
Double:8
Rotors:11
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:474.832
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:5.5
LogP (Chemaxon):5.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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