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Chemical ID: 3991939
Chemical ID:
3991939
Name [?]:
N-(2,6-dimethylphenyl)benzothiazol-2-amine
SMILES [?]:
Cc1cccc(c1Nc2nc3ccccc3s2)C
InChi [?]:
InChI=1/C15H14N2S/c1-10-6-5-7-11(2)14(10)17-15-16-12-8-3-4-9-13(12)18-15/h3-9H,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,18,13,14,4,3,5,12,15,2,6,11,16,7,9,10,8,17/E:(1,2)(6,7)(10,11)/rA:18nCCCCCCCNCNCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s6;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60648 |
Area: | 433.688 |
Solvation: | -1.23572 |
Coulombic: | -19.9421 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 254.351 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.6 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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