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Chemical ID: 6176390
Chemical ID:
6176390
Name [?]:
[4-(4-ethoxyphenyl)-5-methyl-3H-thiazol-2-ylidene]ammonium
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(=[NH2+])[nH]2)C
InChi [?]:
InChI=1/C12H14N2OS/c1-3-15-10-6-4-9(5-7-10)11-8(2)16-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)/p+1
InChi Info:
AuxInfo=1/1/N:1,16,2,6,8,5,9,11,7,4,10,13,14,15,3,12/E:(4,5)(6,7)/rA:16nCCOCCCCCCCCSCN+NC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s10s13;s11;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15N2OS+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.332 |
Area: | 420.128 |
Solvation: | -40.8352 |
Coulombic: | -18.9775 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 235.326 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.56 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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