Chemical ID: 6317179

c1cc(c(cc1NC(=S)N(CCCN2CCOCC2)Cc3ccncc3)Cl)C(F)(F)F
Chemical ID:
6317179
Name [?]:
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-(3-morpholinopropyl)-1-(4-pyridylmethyl)thiourea
SMILES [?]:
c1cc(c(cc1NC(=S)N(CCCN2CCOCC2)Cc3ccncc3)Cl)C(F)(F)F
InChi [?]:
InChI=1/C21H24ClF3N4OS/c22-19-14-17(2-3-18(19)21(23,24)25)27-20(31)29(15-16-4-6-26-7-5-16)9-1-8-28-10-12-30-13-11-28/h2-7,14H,1,8-13,15H2,(H,27,31)
InChi Info:
AuxInfo=1/1/N:12,1,2,22,26,23,25,13,11,15,19,16,18,5,20,21,6,3,4,8,28,27,29,30,31,24,7,14,10,17,9/E:(4,5)(6,7)(10,11)(12,13)(23,24,25)/rA:31nCCCCCCNCSNCCCNCCOCCCCCCNCCClCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s10;s20;s21;d22;s23;d24;d21s25;s4;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24ClF3N4OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.7202
Area:668.159
Solvation:-4.98382
Coulombic:-55.1373
Bond Count [?]
All:33
Single:26
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:472.956
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.07
LogP (Chemaxon):3.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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