Chemical ID: 7974000

CCN(CC)Cc1ccc2c(c1)sc(n2)N
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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