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Chemical ID: 6829413
Chemical ID:
6829413
Name [?]:
3-(5-chloro-2-methoxy-phenyl)-1-[(2-chlorophenyl)methyl]-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
COc1ccc(cc1NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl)Cl
InChi [?]:
InChI=1/C21H19Cl2N3OS/c1-27-20-9-8-17(22)11-19(20)25-21(28)26(13-15-5-4-10-24-12-15)14-16-6-2-3-7-18(16)23/h2-12H,13-14H2,1H3,(H,25,28)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,16,15,22,25,5,4,17,7,19,13,20,14,21,6,26,8,3,10,28,27,18,9,12,2,11/rA:28nCOCCCCCCNCSNCCCCCN+CCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20Cl2N3OS+ |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.485 |
Area: | 631.444 |
Solvation: | -35.2711 |
Coulombic: | -21.3857 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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