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Chemical ID: 6316244
Chemical ID:
6316244
Name [?]:
3-(4-chloro-3-methoxy-phenyl)-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3ccc(c(c3)OC)Cl
InChi [?]:
InChI=1/C24H32ClN3O3S/c1-3-31-21-8-5-19(6-9-21)18-28(12-4-11-27-13-15-30-16-14-27)24(32)26-20-7-10-22(25)23(17-20)29-2/h5-10,17H,3-4,11-16,18H2,1-2H3,(H,26,32)
InChi Info:
AuxInfo=1/1/N:1,31,2,13,6,8,25,5,9,26,14,12,16,20,17,19,29,10,7,24,4,27,28,21,32,23,15,11,30,18,3,22/E:(5,6)(8,9)(13,14)(15,16)/rA:32nCCOCCCCCCCNCCCNCCOCCCSNCCCCCCOCCl/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;s28;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32ClN3O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.23 |
Area: | 731.742 |
Solvation: | -6.06353 |
Coulombic: | -48.1308 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 478.048 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.15 |
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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