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Chemical ID: 6316796
Chemical ID:
6316796
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxy-4-methyl-phenyl)-1-(2-morpholinoethyl)thiourea
SMILES [?]:
Cc1ccc(cc1OC)NC(=S)N(CCN2CCOCC2)Cc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C24H33N3O4S/c1-18-5-7-20(16-22(18)29-3)25-24(32)27(10-9-26-11-13-31-14-12-26)17-19-6-8-21(28-2)23(15-19)30-4/h5-8,15-16H,9-14,17H2,1-4H3,(H,25,32)
InChi Info:
AuxInfo=1/1/N:1,32,9,30,3,24,4,25,15,14,17,21,18,20,28,6,22,2,23,5,26,7,27,11,10,16,13,31,8,29,19,12/E:(11,12)(13,14)/rA:32nCCCCCCCOCNCSNCCNCCOCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s5;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s16s20;s13;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5613 |
Area: | 700.451 |
Solvation: | -7.94998 |
Coulombic: | -53.9803 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 459.603 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.45 |
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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