ChemDB: Chemical Search
Download
Chemical ID: 7243874
Chemical ID:
7243874
Name [?]:
5-(4-bromophenyl)-1-(3-isopropoxypropyl)imidazole-2-thiol
SMILES [?]:
CC(C)OCCCn1c(cnc1S)c2ccc(cc2)Br
InChi [?]:
InChI=1/C15H19BrN2OS/c1-11(2)19-9-3-8-18-14(10-17-15(18)20)12-4-6-13(16)7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,3,6,15,19,16,18,7,5,10,2,14,17,9,12,20,11,8,4,13/E:(1,2)(4,5)(6,7)/rA:20nCCCOCCCNCCNCSCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s10;s8d11;s12;s9;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H19BrN2OS |
All Atoms: | 39 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87686 |
Area: | 520.509 |
Solvation: | -3.13588 |
Coulombic: | -22.504 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.294 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.46 |
LogP (Chemaxon): | 3.88 |
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 |
---|