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Chemical ID: 6290446
Chemical ID:
6290446
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]-3-(2-methoxy-4-methyl-phenyl)-thiourea
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H23FN2O3S/c1-16-3-9-20(22(11-16)28-2)26-24(31)27(13-17-4-7-19(25)8-5-17)14-18-6-10-21-23(12-18)30-15-29-21/h3-12H,13-15H2,1-2H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,9,3,16,20,24,17,19,4,25,7,28,14,22,30,2,15,23,18,5,26,6,27,11,21,10,13,8,31,29,12/E:(4,5)(7,8)/rA:31nCCCCCCCOCNCSNCCCCCCCFCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23FN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.554 |
Area: | 640.311 |
Solvation: | -5.45373 |
Coulombic: | -49.0857 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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