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Chemical ID: 6175017
Chemical ID:
6175017
Name [?]:
3-(4-bromophenyl)-1-[(2,6-dichlorophenyl)methyl]-1-(3-pyridylmethyl)thiourea
SMILES [?]:
c1cc(c(c(c1)Cl)CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Br)Cl
InChi [?]:
InChI=1/C20H16BrCl2N3S/c21-15-6-8-16(9-7-15)25-20(27)26(12-14-3-2-10-24-11-14)13-17-18(22)4-1-5-19(17)23/h1-11H,12-13H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,13,12,2,6,22,24,21,25,14,16,10,8,11,23,20,4,3,5,17,26,27,7,15,19,9,18/E:(4,5)(6,7)(8,9)(18,19)(22,23)/rA:27nCCCCCCClCNCCCCCNCCSNCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16BrCl2N3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5409 |
Area: | 575.659 |
Solvation: | -1.85059 |
Coulombic: | -27.6874 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 481.237 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.46 |
LogP (Chemaxon): | 6.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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