Chemical ID: 6316871

Cc1ccc(c(c1)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)F)Cl
Chemical ID:
6316871
Name [?]:
3-(2-chloro-5-methyl-phenyl)-1-[(3-fluorophenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
Cc1ccc(c(c1)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)F)Cl
InChi [?]:
InChI=1/C22H27ClFN3OS/c1-17-6-7-20(23)21(14-17)25-22(29)27(16-18-4-2-5-19(24)15-18)9-3-8-26-10-12-28-13-11-26/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,24,13,23,25,3,4,14,12,16,20,17,19,7,27,21,2,22,26,5,6,9,29,28,8,15,11,18,10/E:(10,11)(12,13)/rA:29nCCCCCCCNCSNCCCNCCOCCCCCCCCCFCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;s21;s22;d23;s24;d25;d22s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27ClFN3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.4035
Area:659.837
Solvation:-4.09248
Coulombic:-38.6179
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:435.987
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.99
LogP (Chemaxon):4.27

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Descriptor Annotations

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