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Chemical ID: 6312596
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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