Chemical ID: 6317182

c1ccc(c(c1)C(F)(F)F)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)Cl
Chemical ID:
6317182
Name [?]:
1-[(3-chlorophenyl)methyl]-1-(3-morpholinopropyl)-3-[2-(trifluoromethyl)phenyl]-thiourea
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C22H25ClF3N3OS/c23-18-6-3-5-17(15-18)16-29(10-4-9-28-11-13-30-14-12-28)21(31)27-20-8-2-1-7-19(20)22(24,25)26/h1-3,5-8,15H,4,9-14,16H2,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,27,16,26,28,6,3,17,15,19,23,20,22,30,24,25,29,5,4,12,7,31,8,9,10,11,18,14,21,13/E:(11,12)(13,14)(24,25,26)/rA:31nCCCCCCCFFFNCSNCCCNCCOCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s14;s24;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H25ClF3N3OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.8477
Area:670.714
Solvation:-3.92017
Coulombic:-53.8075
Bond Count [?]
All:33
Single:26
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:471.967
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.32
LogP (Chemaxon):5.19

Name Annotations

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Descriptor Annotations

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