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Chemical ID: 6316680
Chemical ID:
6316680
Name [?]:
3-(4-chloro-3-methyl-phenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholinoethyl)thiourea
SMILES [?]:
Cc1cc(ccc1Cl)NC(=S)N(CCN2CCOCC2)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H28ClN3O2S/c1-17-15-19(5-8-21(17)23)24-22(29)26(10-9-25-11-13-28-14-12-25)16-18-3-6-20(27-2)7-4-18/h3-8,15H,9-14,16H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,29,23,27,5,24,26,6,14,13,16,20,17,19,3,21,2,22,4,25,7,10,8,9,15,12,28,18,11/E:(3,4)(6,7)(11,12)(13,14)/rA:29nCCCCCCCClNCSNCCNCCOCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s15s19;s12;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28ClN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8892 |
Area: | 660.318 |
Solvation: | -4.61876 |
Coulombic: | -41.5558 |
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): | 4.47 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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