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Chemical ID: 6734236
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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