Chemical ID: 5805477

COc1ccc(cc1OC)CN(Cc2ccccc2)C(=S)Nc3ccc(cc3)F
Chemical ID:
5805477
Name [?]:
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-thiourea
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccccc2)C(=S)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C23H23FN2O2S/c1-27-21-13-8-18(14-22(21)28-2)16-26(15-17-6-4-3-5-7-17)23(29)25-20-11-9-19(24)10-12-20/h3-14H,15-16H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,10,17,16,18,15,19,5,25,27,24,28,4,7,13,11,14,6,26,23,3,8,20,29,22,12,2,9,21/E:(4,5)(6,7)(9,10)(11,12)/rA:29nCOCCCCCCOCCNCCCCCCCCSNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23FN2O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.2599
Area:614.889
Solvation:-6.11233
Coulombic:-39.583
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:410.505
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.4
LogP (Chemaxon):5.52

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Descriptor Annotations

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