Chemical ID: 6317592

COc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)OC
Chemical ID:
6317592
Name [?]:
3-(2-chloro-5-methoxy-phenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
COc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)OC
InChi [?]:
InChI=1/C23H30ClN3O3S/c1-28-19-6-4-18(5-7-19)17-27(11-3-10-26-12-14-30-15-13-26)23(31)25-22-16-20(29-2)8-9-21(22)24/h4-9,16H,3,10-15,17H2,1-2H3,(H,25,31)
InChi Info:
AuxInfo=1/1/N:1,31,12,5,7,4,8,26,27,13,11,15,19,16,18,24,9,6,3,25,28,23,20,29,22,14,10,2,30,17,21/E:(4,5)(6,7)(12,13)(14,15)/rA:31nCOCCCCCCCNCCCNCCOCCCSNCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s10;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H30ClN3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.6836
Area:705.707
Solvation:-5.95911
Coulombic:-48.024
Bond Count [?]
All:33
Single:26
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:464.021
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.23
LogP (Chemaxon):3.16

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Descriptor Annotations

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