Chemical ID: 6316342

c1ccc(c(c1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl)Cl
Chemical ID:
6316342
Name [?]:
1-[(2-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)-1-(3-morpholinopropyl)thiourea
SMILES [?]:
c1ccc(c(c1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl)Cl
InChi [?]:
InChI=1/C21H24Cl3N3OS/c22-17-6-7-19(24)20(14-17)25-21(29)27(15-16-4-1-2-5-18(16)23)9-3-8-26-10-12-28-13-11-26/h1-2,4-7,14H,3,8-13,15H2,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,10,6,3,24,25,11,9,13,17,14,16,22,7,5,23,4,26,21,18,28,29,27,20,12,8,15,19/E:(10,11)(12,13)/rA:29nCCCCCCCNCCCNCCOCCCSNCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s8;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24Cl3N3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.1313
Area:647.678
Solvation:-3.06063
Coulombic:-36.0354
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:472.859
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.64
LogP (Chemaxon):4.7

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Descriptor Annotations

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