Chemical ID: 6317162

CCCCc1ccc(cc1)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)Cl
Chemical ID:
6317162
Name [?]:
3-(4-butylphenyl)-1-[(3-chlorophenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
CCCCc1ccc(cc1)NC(=S)N(CCCN2CCOCC2)Cc3cccc(c3)Cl
InChi [?]:
InChI=1/C25H34ClN3OS/c1-2-3-6-21-9-11-24(12-10-21)27-25(31)29(20-22-7-4-8-23(26)19-22)14-5-13-28-15-17-30-18-16-28/h4,7-12,19H,2-3,5-6,13-18,20H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,3,27,16,4,26,28,6,10,7,9,17,15,19,23,20,22,30,24,5,25,29,8,12,31,11,18,14,21,13/E:(9,10)(11,12)(15,16)(17,18)/rA:31nCCCCCCCCCCNCSNCCCNCCOCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;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:C25H34ClN3OS
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:15.1023
Area:739.351
Solvation:-3.38145
Coulombic:-36.0532
Bond Count [?]
All:33
Single:26
Double:7
Rotors:12
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:460.076
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.44
LogP (Chemaxon):5.97

Name Annotations

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Descriptor Annotations

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