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Chemical ID: 3991967
Chemical ID:
3991967
Name [?]:
N-(4-ethylphenyl)benzothiazol-2-amine
SMILES [?]:
CCc1ccc(cc1)Nc2nc3ccccc3s2
InChi [?]:
InChI=1/C15H14N2S/c1-2-11-7-9-12(10-8-11)16-15-17-13-5-3-4-6-14(13)18-15/h3-10H,2H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,14,15,13,16,4,8,5,7,3,6,12,17,10,9,11,18/E:(7,8)(9,10)/rA:18nCCCCCCCCNCNCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14N2S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88338 |
Area: | 443.564 |
Solvation: | -1.20571 |
Coulombic: | -20.458 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.351 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.04 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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