Chemical ID: 6312205

COc1ccc(cc1NC(=S)N(CCCN2CCOCC2)Cc3ccccc3Cl)Cl
Chemical ID:
6312205
Name [?]:
3-(5-chloro-2-methoxy-phenyl)-1-[(2-chlorophenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
COc1ccc(cc1NC(=S)N(CCCN2CCOCC2)Cc3ccccc3Cl)Cl
InChi [?]:
InChI=1/C22H27Cl2N3O2S/c1-28-21-8-7-18(23)15-20(21)25-22(30)27(16-17-5-2-3-6-19(17)24)10-4-9-26-11-13-29-14-12-26/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,25,26,14,24,27,5,4,15,13,17,21,18,20,7,22,23,6,28,8,3,10,30,29,9,16,12,2,19,11/E:(11,12)(13,14)/rA:30nCOCCCCCCNCSNCCCNCCOCCCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;s22;s23;d24;s25;d26;d23s27;s28;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27Cl2N3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.9892
Area:698.142
Solvation:-4.46438
Coulombic:-42.4952
Bond Count [?]
All:32
Single:25
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:468.44
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.93
LogP (Chemaxon):4.58

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Descriptor Annotations

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