ChemDB: Chemical Search
Download
Chemical ID: 5249815
Chemical ID:
5249815
Name [?]:
6-methyl-4,5,6,7-tetrahydro-3H-benzothiazol-2-imine
SMILES [?]:
CC1CCc2c(sc(=N)[nH]2)C1
InChi [?]:
InChI=1/C8H12N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
InChi Info:
AuxInfo=1/1/N:1,3,4,11,2,5,6,8,9,10,7/rA:11cCCCCCCSCNNC/rB:s1;s2;s3;s4;d5;s6;s7;w8;s5s8;s2s6;/rC:;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H12N2S |
All Atoms: | 11 |
Heavy Atoms: | 11 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.96629 |
Area: | 320.287 |
Solvation: | -1.04088 |
Coulombic: | -23.6574 |
Bond Count [?]
All: | 12 |
Single: | 10 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 168.26 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.01 |
LogP (Chemaxon): | 1.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|