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Chemical ID: 6312017
Chemical ID:
6312017
Name [?]:
3-(2,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-1-(2-morpholinoethyl)thiourea
SMILES [?]:
c1cc(ccc1CN(CCN2CCOCC2)C(=S)Nc3ccc(cc3Cl)Cl)F
InChi [?]:
InChI=1/C20H22Cl2FN3OS/c21-16-3-6-19(18(22)13-16)24-20(28)26(8-7-25-9-11-27-12-10-25)14-15-1-4-17(23)5-2-15/h1-6,13H,7-12,14H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,5,22,2,4,21,10,9,12,16,13,15,24,7,6,23,3,25,20,17,27,26,28,19,11,8,14,18/E:(1,2)(4,5)(9,10)(11,12)/rA:28nCCCCCCCNCCNCCOCCCSNCCCCCCClClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22Cl2FN3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0854 |
Area: | 644.375 |
Solvation: | -4.02393 |
Coulombic: | -38.6625 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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