ChemDB: Chemical Search
Download
Chemical ID: 6175172
Chemical ID:
6175172
Name [?]:
1-[(2,4-dichlorophenyl)methyl]-3-(2-ethoxyphenyl)-1-(3-pyridylmethyl)thiourea
SMILES [?]:
CCOc1ccccc1NC(=S)N(Cc2cccnc2)Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H21Cl2N3OS/c1-2-28-21-8-4-3-7-20(21)26-22(29)27(14-16-6-5-11-25-13-16)15-17-9-10-18(23)12-19(17)24/h3-13H,2,14-15H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,7,6,17,16,8,5,23,24,18,26,20,14,21,15,22,25,27,9,4,11,29,28,19,10,13,3,12/rA:29nCCOCCCCCCNCSNCCCCCNCCCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2N3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2561 |
Area: | 664.724 |
Solvation: | -3.36196 |
Coulombic: | -34.8729 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 446.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.0 |
LogP (Chemaxon): | 5.7 |
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 |
---|