Chemical ID: 6316819

CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl
Chemical ID:
6316819
Name [?]:
3-(2,5-dichlorophenyl)-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C23H29Cl2N3O2S/c1-2-30-20-7-4-18(5-8-20)17-28(11-3-10-27-12-14-29-15-13-27)23(31)26-22-16-19(24)6-9-21(22)25/h4-9,16H,2-3,10-15,17H2,1H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,8,27,5,9,28,14,12,16,20,17,19,25,10,7,26,4,29,24,21,31,30,23,15,11,18,3,22/E:(4,5)(7,8)(12,13)(14,15)/rA:31nCCOCCCCCCCNCCCNCCOCCCSNCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H29Cl2N3O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.5516
Area:722.722
Solvation:-4.51646
Coulombic:-42.0768
Bond Count [?]
All:33
Single:26
Double:7
Rotors:11
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:482.467
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.36
LogP (Chemaxon):4.27

Name Annotations

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Descriptor Annotations

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