Chemical ID: 6312412

CN1CCC(CC1)N(Cc2ccccc2Cl)C(=S)Nc3ccc(c(c3)Cl)OC
Chemical ID:
6312412
Name [?]:
3-(3-chloro-4-methoxy-phenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methyl-4-piperidyl)-thiourea
SMILES [?]:
CN1CCC(CC1)N(Cc2ccccc2Cl)C(=S)Nc3ccc(c(c3)Cl)OC
InChi [?]:
InChI=1/C21H25Cl2N3OS/c1-25-11-9-17(10-12-25)26(14-15-5-3-4-6-18(15)22)21(28)24-16-7-8-20(27-2)19(23)13-16/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,28,12,13,11,14,21,22,4,6,3,7,25,9,10,20,5,15,24,23,17,16,26,19,2,8,27,18/E:(9,10)(11,12)/rA:28nCNCCCCCNCCCCCCCClCSNCCCCCCClOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25Cl2N3OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1303
Area:612.944
Solvation:-3.19328
Coulombic:-34.0066
Bond Count [?]
All:30
Single:23
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:438.414
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.52
LogP (Chemaxon):4.86

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Descriptor Annotations

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