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Chemical ID: 6316517
Chemical ID:
6316517
Name [?]:
1-[(3-chlorophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-1-(3-morpholinopropyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C23H30ClN3O2S/c1-18-7-8-21(22(15-18)28-2)25-23(30)27(17-19-5-3-6-20(24)16-19)10-4-9-26-11-13-29-14-12-26/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,9,26,15,25,27,3,4,16,14,18,22,19,21,7,29,23,2,24,28,5,6,11,30,10,17,13,8,20,12/E:(11,12)(13,14)/rA:30nCCCCCCCOCNCSNCCCNCCOCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s20;s17s21;s13;s23;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30ClN3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6917 |
Area: | 692.902 |
Solvation: | -4.63086 |
Coulombic: | -42.1206 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.022 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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