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Chemical ID: 4737919
Chemical ID:
4737919
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]-thiourea
SMILES [?]:
c1cc(cc(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)c4ccc(cc4)F)C(F)(F)F
InChi [?]:
InChI=1/C22H16F4N2O2S/c23-16-5-7-18(8-6-16)28(12-14-4-9-19-20(10-14)30-13-29-19)21(31)27-17-3-1-2-15(11-17)22(24,25)26/h1-11H,12-13H2,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,23,25,22,26,14,17,4,11,19,12,3,24,5,21,15,16,8,28,27,29,30,31,7,10,20,18,9/E:(5,6)(7,8)(24,25,26)/rA:31nCCCCCCNCSNCCCCCCCOCOCCCCCCFCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15s19;s10;s21;d22;s23;d24;d21s25;s24;s3;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16F4N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1134 |
Area: | 592.461 |
Solvation: | -4.69812 |
Coulombic: | -59.2001 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 448.434 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.37 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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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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