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Chemical ID: 6316433
Chemical ID:
6316433
Name [?]:
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-(3-morpholinopropyl)thiourea
SMILES [?]:
c1cc(cc(c1)F)CN(CCCN2CCOCC2)C(=S)Nc3cc(ccc3Cl)C(F)(F)F
InChi [?]:
InChI=1/C22H24ClF4N3OS/c23-19-6-5-17(22(25,26)27)14-20(19)28-21(32)30(15-16-3-1-4-18(24)13-16)8-2-7-29-9-11-31-12-10-29/h1,3-6,13-14H,2,7-12,15H2,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,25,26,12,10,14,18,15,17,4,23,8,3,24,5,27,22,19,29,28,7,30,31,32,21,13,9,16,20/E:(9,10)(11,12)(25,26,27)/rA:32nCCCCCCFCNCCCNCCOCCCSNCCCCCCClCFFF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s9;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s24;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClF4N3OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9422 |
Area: | 675.327 |
Solvation: | -4.94099 |
Coulombic: | -56.4187 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 489.958 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.48 |
LogP (Chemaxon): | 4.68 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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