Chemical ID: 6175031

Cc1cccc(c1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Br
Chemical ID:
6175031
Name [?]:
3-(4-bromophenyl)-1-(m-tolylmethyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1cccc(c1)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C21H20BrN3S/c1-16-4-2-5-17(12-16)14-25(15-18-6-3-11-23-13-18)21(26)24-20-9-7-19(22)8-10-20/h2-13H,14-15H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,4,13,3,5,12,22,24,21,25,14,7,16,8,10,2,6,11,23,20,17,26,15,19,9,18/E:(7,8)(9,10)/rA:26nCCCCCCCCNCCCCCNCCSNCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20BrN3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:12.266
Area:587.013
Solvation:-2.40933
Coulombic:-26.6074
Bond Count [?]
All:28
Single:18
Double:10
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:426.374
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.66
LogP (Chemaxon):5.83

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