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Chemical ID: 6850549
Chemical ID:
6850549
Name [?]:
3-(4-chlorophenyl)-5-(o-tolyl)-1H-imidazole-2-thiol
SMILES [?]:
Cc1ccccc1c2cn(c([nH+]2)S)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C16H13ClN2S/c1-11-4-2-3-5-14(11)15-10-19(16(20)18-15)13-8-6-12(17)7-9-13/h2-10H,1H3,(H,18,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,16,18,15,19,9,2,17,14,7,8,11,20,12,10,13/E:(6,7)(8,9)/rA:20nCCCCCCCCCNCN+SCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s10;s8d11;s11;s10;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14ClN2S+ |
All Atoms: | 34 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.5258 |
Area: | 488.531 |
Solvation: | -30.7391 |
Coulombic: | -5.93346 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.815 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.7 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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