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Chemical ID: 6828709
Chemical ID:
6828709
Name [?]:
3-(3-chloro-4-methyl-phenyl)-1-[(2-chlorophenyl)methyl]-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1Cl)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C21H19Cl2N3S/c1-15-8-9-18(11-20(15)23)25-21(27)26(13-16-5-4-10-24-12-16)14-17-6-2-3-7-19(17)22/h2-12H,13-14H2,1H3,(H,25,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,16,15,22,25,3,4,17,6,19,13,20,2,14,21,5,26,7,10,27,8,18,9,12,11/rA:27nCCCCCCCClNCSNCCCCCN+CCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20Cl2N3S+ |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.5373 |
Area: | 618.877 |
Solvation: | -35.0092 |
Coulombic: | -13.4551 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.89 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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