Chemical ID: 5426772

Cc1ccc(cc1N2CCN(CC2)Cn3cc(cc(c3=S)Cl)C(F)(F)F)Cl
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

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Descriptor Annotations

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