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Chemical ID: 5426772
Chemical ID:
5426772
Name [?]:
3-chloro-1-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)pyridine-2-thione
SMILES [?]:
Cc1ccc(cc1N2CCN(CC2)Cn3cc(cc(c3=S)Cl)C(F)(F)F)Cl
InChi [?]:
InChI=1/C18H18Cl2F3N3S/c1-12-2-3-14(19)9-16(12)25-6-4-24(5-7-25)11-26-10-13(18(21,22)23)8-15(20)17(26)27/h2-3,8-10H,4-7,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,4,10,12,9,13,18,6,16,14,2,17,5,19,7,20,23,27,22,24,25,26,11,8,15,21/E:(4,5)(6,7)(21,22,23)/rA:27nCCCCCCCNCCNCCCNCCCCCSClCFFFCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;s15s19;d20;s19;s17;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18Cl2F3N3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2244 |
Area: | 599.372 |
Solvation: | -2.75993 |
Coulombic: | -37.693 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 436.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.11 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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