Chemical ID: 6829474

Cc1ccc(cc1)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
Chemical ID:
6829474
Name [?]:
1-[(2-chlorophenyl)methyl]-3-(p-tolyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C21H20ClN3S/c1-16-8-10-19(11-9-16)24-21(26)25(14-17-5-4-12-23-13-17)15-18-6-2-3-7-20(18)22/h2-13H,14-15H2,1H3,(H,24,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,23,15,14,21,24,3,7,4,6,16,18,12,19,2,13,20,5,25,9,26,17,8,11,10/E:(8,9)(10,11)/rA:26nCCCCCCCNCSNCCCCCN+CCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21ClN3S+
All Atoms:47
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:-20.001
Area:589.133
Solvation:-34.7293
Coulombic:-13.5889
Bond Count [?]
All:28
Single:18
Double:10
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:382.93
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.48
LogP (Chemaxon):5.55

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