Chemical ID: 6175308

CCOc1ccccc1NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4
Chemical ID:
6175308
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2ccc(cc2)F)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C24H23FN2O3S/c1-2-28-21-6-4-3-5-20(21)26-24(31)27(14-17-7-10-19(25)11-8-17)15-18-9-12-22-23(13-18)30-16-29-22/h3-13H,2,14-16H2,1H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,8,5,16,20,24,17,19,25,28,14,22,30,15,23,18,9,4,26,27,11,21,10,13,3,31,29,12/E:(7,8)(10,11)/rA:31nCCOCCCCCCNCSNCCCCCCCFCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;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:10.8778
Area:648.472
Solvation:-5.33395
Coulombic:-49.5454
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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