Chemical ID: 7243874

CC(C)OCCCn1c(cnc1S)c2ccc(cc2)Br
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue