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Chemical ID: 6290111
Chemical ID:
6290111
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
CCOc1ccc(cc1)NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H23FN2O3S/c1-2-28-21-10-8-20(9-11-21)26-24(31)27(14-17-3-6-19(25)7-4-17)15-18-5-12-22-23(13-18)30-16-29-22/h3-13H,2,14-16H2,1H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,2,16,20,24,17,19,6,8,5,9,25,28,14,22,30,15,23,18,7,4,26,27,11,21,10,13,3,31,29,12/E:(3,4)(6,7)(8,9)(10,11)/rA:31nCCOCCCCCCNCSNCCCCCCCFCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;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: | 10.7778 |
Area: | 649.035 |
Solvation: | -5.44806 |
Coulombic: | -48.6322 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.93 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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