ChemDB: Chemical Search
Download
Chemical ID: 4748450
Chemical ID:
4748450
Name [?]:
1-(4-isopropylphenyl)-3-[3-(trifluoromethyl)phenyl]-thiourea
SMILES [?]:
CC(C)c1ccc(cc1)NC(=S)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C17H17F3N2S/c1-11(2)12-6-8-14(9-7-12)21-16(23)22-15-5-3-4-13(10-15)17(18,19)20/h3-11H,1-2H3,(H2,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,15,5,9,6,8,19,2,4,18,7,14,11,20,21,22,23,10,13,12/E:(1,2)(6,7)(8,9)(18,19,20)/rA:23nCCCCCCCCCNCSNCCCCCCCFFF/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17F3N2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9329 |
Area: | 513.386 |
Solvation: | -1.90174 |
Coulombic: | -44.8485 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.392 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.59 |
LogP (Chemaxon): | 6.32 |
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 |
---|