Chemical ID: 6828709

Cc1ccc(cc1Cl)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
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

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