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Chemical ID: 6316819
Chemical ID:
6316819
Name [?]:
3-(2,5-dichlorophenyl)-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C23H29Cl2N3O2S/c1-2-30-20-7-4-18(5-8-20)17-28(11-3-10-27-12-14-29-15-13-27)23(31)26-22-16-19(24)6-9-21(22)25/h4-9,16H,2-3,10-15,17H2,1H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,8,27,5,9,28,14,12,16,20,17,19,25,10,7,26,4,29,24,21,31,30,23,15,11,18,3,22/E:(4,5)(7,8)(12,13)(14,15)/rA:31nCCOCCCCCCCNCCCNCCOCCCSNCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29Cl2N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5516 |
Area: | 722.722 |
Solvation: | -4.51646 |
Coulombic: | -42.0768 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.27 |
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.
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