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Chemical ID: 6316418
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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