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Chemical ID: 6175031
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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