ChemDB: Chemical Search
Download
Chemical ID: 6290628
Chemical ID:
6290628
Name [?]:
3-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
COc1ccc(c(c1)OC)NC(=S)N(Cc2cccnc2)Cc3ccccc3F
InChi [?]:
InChI=1/C22H22FN3O2S/c1-27-18-9-10-20(21(12-18)28-2)25-22(29)26(14-16-6-5-11-24-13-16)15-17-7-3-4-8-19(17)23/h3-13H,14-15H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,10,25,26,18,17,24,27,4,5,19,8,21,15,22,16,23,3,28,6,7,12,29,20,11,14,2,9,13/rA:29nCOCCCCCCOCNCSNCCCCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9966 |
Area: | 609.885 |
Solvation: | -5.25054 |
Coulombic: | -44.011 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.493 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.2 |
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 |
---|