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Chemical ID: 6316961
Chemical ID:
6316961
Name [?]:
1-[(2-fluorophenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxy-2-methyl-phenyl)-thiourea
SMILES [?]:
Cc1cc(ccc1NC(=S)N(CCCn2ccnc2)Cc3ccccc3F)OC
InChi [?]:
InChI=1/C22H25FN4OS/c1-17-14-19(28-2)8-9-21(17)25-22(29)27(12-5-11-26-13-10-24-16-26)15-18-6-3-4-7-20(18)23/h3-4,6-10,13-14,16H,5,11-12,15H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,23,24,13,22,25,5,6,17,14,12,16,3,20,19,2,21,4,26,7,9,27,18,8,15,11,28,10/rA:29nCCCCCCCNCSNCCCNCCNCCCCCCCCFOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;s15d18;s11;s20;s21;d22;s23;d24;d21s25;s26;s4;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25FN4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3487 |
Area: | 638.373 |
Solvation: | -4.61064 |
Coulombic: | -41.6556 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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