ChemDB: Chemical Search
Download
Chemical ID: 7039063
Chemical ID:
7039063
Name [?]:
2-(p-tolyl)-N-[2,2,2-trichloro-1-[(4-methoxyphenyl)thiocarbamoylamino]ethyl]-acetamide
SMILES [?]:
Cc1ccc(cc1)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2ccc(cc2)OC
InChi [?]:
InChI=1/C19H20Cl3N3O2S/c1-12-3-5-13(6-4-12)11-16(26)24-17(19(20,21)22)25-18(28)23-14-7-9-15(27-2)10-8-14/h3-10,17H,11H2,1-2H3,(H,24,26)(H2,23,25,28)
InChi Info:
AuxInfo=1/1/N:1,28,3,7,4,6,22,26,23,25,8,2,5,21,24,9,12,18,13,14,15,16,20,11,17,10,27,19/E:(3,4)(5,6)(7,8)(9,10)(20,21,22)/rA:28cCCCCCCCCCONCCClClClNCSNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s13;s13;s12;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20Cl3N3O2S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.468 |
Area: | 663.371 |
Solvation: | -4.11627 |
Coulombic: | -56.1243 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.805 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 5.08 |
LogP (Chemaxon): | 5.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|