Chemical ID: 6175349

COc1cccc(c1)NC(=S)N(Cc2ccccc2)Cc3ccc(cc3)Br
Chemical ID:
6175349
Name [?]:
1-benzyl-1-[(4-bromophenyl)methyl]-3-(3-methoxyphenyl)-thiourea
SMILES [?]:
COc1cccc(c1)NC(=S)N(Cc2ccccc2)Cc3ccc(cc3)Br
InChi [?]:
InChI=1/C22H21BrN2OS/c1-26-21-9-5-8-20(14-21)24-22(27)25(15-17-6-3-2-4-7-17)16-18-10-12-19(23)13-11-18/h2-14H,15-16H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,17,16,18,5,15,19,6,4,22,26,23,25,8,13,20,14,21,24,7,3,10,27,9,12,2,11/E:(3,4)(6,7)(10,11)(12,13)/rA:27nCOCCCCCCNCSNCCCCCCCCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21BrN2OS
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:12.0415
Area:607.894
Solvation:-3.15586
Coulombic:-30.365
Bond Count [?]
All:29
Single:19
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:441.385
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.39
LogP (Chemaxon):6.42

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