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Chemical ID: 7123987
Chemical ID:
7123987
Name [?]:
1-isobutyl-2-(2-thienyl)-3H-benzoimidazole
SMILES [?]:
CC(C)Cn1c2ccccc2[nH+]c1c3cccs3
InChi [?]:
InChI=1/C15H16N2S/c1-11(2)10-17-13-7-4-3-6-12(13)16-15(17)14-8-5-9-18-14/h3-9,11H,10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,9,8,16,10,7,15,17,4,2,11,6,14,13,12,5,18/E:(1,2)/rA:18nCCCCNCCCCCCN+CCCCCS/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s5d12;s13;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N2S+ |
All Atoms: | 35 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.1274 |
Area: | 427.471 |
Solvation: | -29.8142 |
Coulombic: | -7.05343 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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