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Chemical ID: 7974000
Chemical ID:
7974000
Name [?]:
6-(diethylaminomethyl)benzothiazol-2-amine
SMILES [?]:
CCN(CC)Cc1ccc2c(c1)sc(n2)N
InChi [?]:
InChI=1/C12H17N3S/c1-3-15(4-2)8-9-5-6-10-11(7-9)16-12(13)14-10/h5-7H,3-4,8H2,1-2H3,(H2,13,14)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,9,12,6,7,10,11,14,16,15,3,13/E:(1,2)(3,4)/rA:16nCCNCCCCCCCCCSCNN/rB:s1;s2;s3;s4;s3;s6;s7;d8;s9;d10;d7s11;s11;s13;s10d14;s14;/rC:.9324,-1.5028,.7797;-.4241,-1.7196,.1059;-1.2162,-.4855,.1916;-2.3145,-.6209,-.7746;-1.779,-.3962,-2.1901;-1.8284,-.4686,1.5268;-2.3326,.9186,1.8308;-1.4777,1.8749,2.359;-1.9112,3.1434,2.6448;-3.2536,3.5186,2.408;-4.0952,2.5192,1.8692;-3.6511,1.2532,1.5808;-5.6488,3.369,1.7259;-5.1033,4.945,2.3684;-3.8367,4.7168,2.632;-5.8281,6.1062,2.5431;
Chemical Details
Atom Count
Formula: | C12H17N3S |
All Atoms: | 33 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20135 |
Area: | 426.941 |
Solvation: | -1.47217 |
Coulombic: | -28.5849 |
Bond Count [?]
All: | 34 |
Single: | 30 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 235.35 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.71 |
LogP (Chemaxon): | 2.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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