Chemical ID: 6312596

Cc1cccc(c1NC(=S)N(CCN2CCOCC2)Cc3ccc(cc3)OC)Cl
Chemical ID:
6312596
Name [?]:
3-(2-chloro-6-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholinoethyl)thiourea
SMILES [?]:
Cc1cccc(c1NC(=S)N(CCN2CCOCC2)Cc3ccc(cc3)OC)Cl
InChi [?]:
InChI=1/C22H28ClN3O2S/c1-17-4-3-5-20(23)21(17)24-22(29)26(11-10-25-12-14-28-15-13-25)16-18-6-8-19(27-2)9-7-18/h3-9H,10-16H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,28,4,3,5,22,26,23,25,13,12,15,19,16,18,20,2,21,24,6,7,9,29,8,14,11,27,17,10/E:(6,7)(8,9)(12,13)(14,15)/rA:29nCCCCCCCNCSNCCNCCOCCCCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;s11;s20;s21;d22;s23;d24;d21s25;s24;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28ClN3O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.3525
Area:632.043
Solvation:-4.44855
Coulombic:-42.104
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:433.995
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.18
LogP (Chemaxon):3.17

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