ChemDB: Chemical Search
Download
Chemical ID: 6317114
Chemical ID:
6317114
Name [?]:
1-[(2-fluorophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(2-morpholinoethyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(CCN2CCOCC2)Cc3ccccc3F
InChi [?]:
InChI=1/C22H28FN3O2S/c1-17-7-8-20(21(15-17)27-2)24-22(29)26(10-9-25-11-13-28-14-12-25)16-18-5-3-4-6-19(18)23/h3-8,15H,9-14,16H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,9,25,26,24,27,3,4,15,14,17,21,18,20,7,22,2,23,28,5,6,11,29,10,16,13,8,19,12/E:(11,12)(13,14)/rA:29nCCCCCCCOCNCSNCCNCCOCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s16s20;s13;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28FN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5651 |
Area: | 627.047 |
Solvation: | -5.11109 |
Coulombic: | -45.7041 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.1 |
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 |
---|