Chemical ID: 6175148

COc1ccc(cc1OC)CN(Cc2ccc(cc2)F)C(=S)Nc3ccc(cc3)Br
Chemical ID:
6175148
Name [?]:
3-(4-bromophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccc(cc2)F)C(=S)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C23H22BrFN2O2S/c1-28-21-12-5-17(13-22(21)29-2)15-27(14-16-3-8-19(25)9-4-16)23(30)26-20-10-6-18(24)7-11-20/h3-13H,14-15H2,1-2H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,10,15,19,5,26,28,16,18,25,29,4,7,13,11,14,6,27,17,24,3,8,21,30,20,23,12,2,9,22/E:(3,4)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCOCCNCCCCCCCFCSNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22BrFN2O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.0362
Area:646.175
Solvation:-6.11822
Coulombic:-39.4457
Bond Count [?]
All:32
Single:22
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:489.401
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.19
LogP (Chemaxon):6.31

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Descriptor Annotations

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