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Chemical ID: 6317426
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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