Chemical ID: 6734236

Cc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc[nH+]c3
Chemical ID:
6734236
Name [?]:
1-benzyl-3-(p-tolyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
Cc1ccc(cc1)NC(=S)N(Cc2ccccc2)Cc3ccc[nH+]c3
InChi [?]:
InChI=1/C21H21N3S/c1-17-9-11-20(12-10-17)23-21(25)24(15-18-6-3-2-4-7-18)16-19-8-5-13-22-14-19/h2-14H,15-16H2,1H3,(H,23,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,16,15,17,22,14,18,21,3,7,4,6,23,25,12,19,2,13,20,5,9,24,8,11,10/E:(3,4)(6,7)(9,10)(11,12)/rA:25nCCCCCCCNCSNCCCCCCCCCCCCN+C/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N3S+
All Atoms:47
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:-20.7834
Area:556.544
Solvation:-34.697
Coulombic:-13.273
Bond Count [?]
All:27
Single:17
Double:10
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:348.486
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.86
LogP (Chemaxon):5.04

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Descriptor Annotations

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