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Chemical ID: 6312480
Chemical ID:
6312480
Name [?]:
3-(2-chloro-5-methoxy-phenyl)-1-(3-morpholinopropyl)-1-[(4-tert-butylphenyl)methyl]thiourea
SMILES [?]:
CC(C)(C)c1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)OC
InChi [?]:
InChI=1/C26H36ClN3O2S/c1-26(2,3)21-8-6-20(7-9-21)19-30(13-5-12-29-14-16-32-17-15-29)25(33)28-24-18-22(31-4)10-11-23(24)27/h6-11,18H,5,12-17,19H2,1-4H3,(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,3,4,33,14,7,9,6,10,28,29,15,13,17,21,18,20,26,11,8,5,27,30,25,22,2,31,24,16,12,32,19,23/E:(1,2,3)(6,7)(8,9)(14,15)(16,17)/rA:33nCCCCCCCCCCCNCCCNCCOCCCSNCCCCCCClOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36ClN3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0079 |
Area: | 747.327 |
Solvation: | -4.67531 |
Coulombic: | -42.3716 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.102 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.13 |
LogP (Chemaxon): | 5.04 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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