Chemical ID: 6317114

Cc1ccc(c(c1)OC)NC(=S)N(CCN2CCOCC2)Cc3ccccc3F
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue