Chemical ID: 6317426

CN1CCC(CC1)N(Cc2ccccc2OC)C(=S)Nc3ccc(cc3Cl)Cl
Chemical ID:
6317426
Name [?]:
3-(2,4-dichlorophenyl)-1-[(2-methoxyphenyl)methyl]-1-(1-methyl-4-piperidyl)-thiourea
SMILES [?]:
CN1CCC(CC1)N(Cc2ccccc2OC)C(=S)Nc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H25Cl2N3OS/c1-25-11-9-17(10-12-25)26(14-15-5-3-4-6-20(15)27-2)21(28)24-19-8-7-16(22)13-18(19)23/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,17,12,13,11,14,23,22,4,6,3,7,25,9,10,24,5,26,21,15,18,28,27,20,2,8,16,19/E:(9,10)(11,12)/rA:28nCNCCCCCNCCCCCCCOCCSNCCCCCCClCl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s8;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25Cl2N3OS
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.3694
Area:604.94
Solvation:-2.75414
Coulombic:-33.8477
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):4.21

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Descriptor Annotations

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