ChemDB: Chemical Search
Download
Chemical ID: 4194590
Chemical ID:
4194590
Name [?]:
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1cc(nc(n1)SCC(=O)Nc2cccc(c2)C(F)(F)F)C
InChi [?]:
InChI=1/C15H14F3N3OS/c1-9-6-10(2)20-14(19-9)23-8-13(22)21-12-5-3-4-11(7-12)15(16,17)18/h3-7H,8H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,15,16,14,3,18,9,2,4,17,13,10,6,19,20,21,22,7,5,12,11,8/E:(1,2)(9,10)(16,17,18)(19,20)/rA:23nCCCCNCNSCCONCCCCCCCFFFC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14F3N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45143 |
Area: | 522.843 |
Solvation: | -3.61966 |
Coulombic: | -49.2846 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.59 |
LogP (Chemaxon): | 3.23 |
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 |
---|