Chemical ID: 6316418

COc1ccc(cc1OC)CN(CCN2CCOCC2)C(=S)Nc3ccc(c(c3)OC)Cl
Chemical ID:
6316418
Name [?]:
3-(4-chloro-3-methoxy-phenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholinoethyl)thiourea
SMILES [?]:
COc1ccc(cc1OC)CN(CCN2CCOCC2)C(=S)Nc3ccc(c(c3)OC)Cl
InChi [?]:
InChI=1/C23H30ClN3O4S/c1-28-20-7-4-17(14-22(20)30-3)16-27(9-8-26-10-12-31-13-11-26)23(32)25-18-5-6-19(24)21(15-18)29-2/h4-7,14-15H,8-13,16H2,1-3H3,(H,25,32)
InChi Info:
AuxInfo=1/1/N:1,31,10,5,25,26,4,14,13,16,20,17,19,7,29,11,6,24,27,3,28,8,21,32,23,15,12,2,30,9,18,22/E:(10,11)(12,13)/rA:32nCOCCCCCCOCCNCCNCCOCCCSNCCCCCCOCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H30ClN3O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:9.47321
Area:708.585
Solvation:-8.24143
Coulombic:-54.1812
Bond Count [?]
All:34
Single:27
Double:7
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:480.021
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.52
LogP (Chemaxon):3.5

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Descriptor Annotations

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