Common name
phenyl thiocyanate
IUPAC name
phenyl thiocyanate
SMILES
S(C#N)c1ccccc1
Common name
phenyl thiocyanate
IUPAC name
phenyl thiocyanate
SMILES
S(C#N)c1ccccc1
INCHI
InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H
FORMULA
C7H5NS
Common name
phenyl thiocyanate
IUPAC name
phenyl thiocyanate
Molecular weight
135.186
clogP
1.919
clogS
-1.805
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
49.09
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03255 | nitrostyrene |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q64_ligand_2_43.mol2 | 2q64 | 0.75 | -6.37 | c1(ccccc1)SC | 8 |
| 2r5q_ligand_2_43.mol2 | 2r5q | 0.75 | -6.37 | CSc1ccccc1 | 8 |
| 4ieh_ligand_2_50.mol2 | 4ieh | 0.75 | -6.37 | CSc1ccccc1 | 8 |
| 2pyn_ligand_2_43.mol2 | 2pyn | 0.75 | -6.33 | S(c1ccccc1)C | 8 |
102 ,
11
