Chemical ID: 6312521

Cc1cccc(c1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl
Chemical ID:
6312521
Name [?]:
3-(2,5-dichlorophenyl)-1-(3-morpholinopropyl)-1-(m-tolylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C22H27Cl2N3OS/c1-17-4-2-5-18(14-17)16-27(9-3-8-26-10-12-28-13-11-26)22(29)25-21-15-19(23)6-7-20(21)24/h2,4-7,14-15H,3,8-13,16H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,4,11,3,5,25,26,12,10,14,18,15,17,7,23,8,2,6,24,27,22,19,29,28,21,13,9,16,20/E:(10,11)(12,13)/rA:29nCCCCCCCCNCCCNCCOCCCSNCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s9;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27Cl2N3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:13.7981
Area:682.819
Solvation:-3.27241
Coulombic:-35.3469
Bond Count [?]
All:31
Single:24
Double:7
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:452.441
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.46
LogP (Chemaxon):4.65

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Descriptor Annotations

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