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Chemical ID: 6316450
Chemical ID:
6316450
Name [?]:
3-(2,5-dichlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
COc1ccc(c(c1)OC)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C23H29Cl2N3O3S/c1-29-19-6-4-17(22(15-19)30-2)16-28(9-3-8-27-10-12-31-13-11-27)23(32)26-21-14-18(24)5-7-20(21)25/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,26,32)
InChi Info:
AuxInfo=1/1/N:1,10,14,5,28,4,29,15,13,17,21,18,20,26,8,11,6,27,3,30,25,7,22,32,31,24,16,12,2,9,19,23/E:(10,11)(12,13)/rA:32nCOCCCCCCOCCNCCCNCCOCCCSNCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29Cl2N3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.32 |
Area: | 693.326 |
Solvation: | -5.01319 |
Coulombic: | -48.7845 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.466 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.85 |
LogP (Chemaxon): | 3.67 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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