ChemDB: Chemical Search
Download
Chemical ID: 7332774
Chemical ID:
7332774
Name [?]:
4-isobutyl-7,8-dimethyl-3-thioxo-9-thia-2,4-diazabicyclo[4.3.0]nona-7,10-dien-5-one
SMILES [?]:
Cc1c(sc2c1c(=O)n(c(=S)[nH]2)CC(C)C)C
InChi [?]:
InChI=1/C12H16N2OS2/c1-6(2)5-14-11(15)9-7(3)8(4)17-10(9)13-12(14)16/h6H,5H2,1-4H3,(H,13,16)
InChi Info:
AuxInfo=1/1/N:15,16,1,17,13,14,2,3,6,5,7,10,12,9,8,11,4/E:(1,2)/rA:17nCCCSCCCONCSNCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;d10;s5s10;s9;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2OS2 |
All Atoms: | 33 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59382 |
Area: | 424.794 |
Solvation: | -1.02604 |
Coulombic: | -30.6588 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 268.4 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.94 |
LogP (Chemaxon): | 3.66 |
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 |
---|