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Chemical ID: 6829721
Chemical ID:
6829721
Name [?]:
1-benzyl-3-(3,5-dimethylphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
Cc1cc(cc(c1)NC(=S)N(Cc2ccccc2)Cc3cccnc3)C
InChi [?]:
InChI=1/C22H23N3S/c1-17-11-18(2)13-21(12-17)24-22(26)25(15-19-7-4-3-5-8-19)16-20-9-6-10-23-14-20/h3-14H,15-16H2,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,26,16,15,17,22,14,18,21,23,3,7,5,25,12,19,2,4,13,20,6,9,24,8,11,10/E:(1,2)(4,5)(7,8)(12,13)(17,18)/rA:26nCCCCCCCNCSNCCCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;s20;d21;s22;d23;d20s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3S |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0557 |
Area: | 581.516 |
Solvation: | -2.48217 |
Coulombic: | -26.7036 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.504 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.3 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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