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Chemical ID: 6829474
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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