ChemDB: Chemical Search
Download
Chemical ID: 6828791
Chemical ID:
6828791
Name [?]:
1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)-1-(1H-pyridin-5-ylmethyl)thiourea
SMILES [?]:
CCc1ccc(cc1)NC(=S)N(Cc2ccc[nH+]c2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C22H22ClN3S/c1-2-17-9-11-20(12-10-17)25-22(27)26(15-18-6-5-13-24-14-18)16-19-7-3-4-8-21(19)23/h3-14H,2,15-16H2,1H3,(H,25,27)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,23,24,16,15,22,25,4,8,5,7,17,19,13,20,3,14,21,6,26,10,27,18,9,12,11/E:(9,10)(11,12)/rA:27nCCCCCCCCNCSNCCCCCN+CCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN3S+ |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.0474 |
Area: | 614.239 |
Solvation: | -34.4034 |
Coulombic: | -14.2402 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.957 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|