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Chemical ID: 6128109
Chemical ID:
6128109
Name [?]:
3-(4-chlorophenyl)-1-(o-tolylmethyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1ccccc1CN(Cc2cccnc2)C(=S)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H20ClN3S/c1-16-5-2-3-7-18(16)15-25(14-17-6-4-12-23-13-17)21(26)24-20-10-8-19(22)9-11-20/h2-13H,14-15H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,4,5,13,3,12,6,22,24,21,25,14,16,10,8,2,11,7,23,20,17,26,15,19,9,18/E:(8,9)(10,11)/rA:26nCCCCCCCCNCCCCCNCCSNCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3914 |
Area: | 591.275 |
Solvation: | -2.39042 |
Coulombic: | -27.0308 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.922 |
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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