Chemical ID: 4737919

c1cc(cc(c1)NC(=S)N(Cc2ccc3c(c2)OCO3)c4ccc(cc4)F)C(F)(F)F
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

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