ChemDB: Chemical Search
Download
Chemical ID: 5805477
Chemical ID:
5805477
Name [?]:
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-thiourea
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccccc2)C(=S)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C23H23FN2O2S/c1-27-21-13-8-18(14-22(21)28-2)16-26(15-17-6-4-3-5-7-17)23(29)25-20-11-9-19(24)10-12-20/h3-14H,15-16H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,10,17,16,18,15,19,5,25,27,24,28,4,7,13,11,14,6,26,23,3,8,20,29,22,12,2,9,21/E:(4,5)(6,7)(9,10)(11,12)/rA:29nCOCCCCCCOCCNCCCCCCCCSNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23FN2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2599 |
Area: | 614.889 |
Solvation: | -6.11233 |
Coulombic: | -39.583 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.4 |
LogP (Chemaxon): | 5.52 |
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 |
---|