Common name
methyl (E)-N-(pyridin-3-yl)methanimidothioate
IUPAC name
methyl (E)-N-(pyridin-3-yl)methanimidothioate
SMILES
CSC=Nc1cccnc1
Common name
methyl (E)-N-(pyridin-3-yl)methanimidothioate
IUPAC name
methyl (E)-N-(pyridin-3-yl)methanimidothioate
SMILES
CSC=Nc1cccnc1
INCHI
1S/C7H8N2S/c1-10-6-9-7-3-2-4-8-5-7/h2-6H,1H3/b9-6+
FORMULA
C7H8N2S
Common name
methyl (E)-N-(pyridin-3-yl)methanimidothioate
IUPAC name
methyl (E)-N-(pyridin-3-yl)methanimidothioate
Molecular weight
152.217
clogP
2.213
clogS
-1.993
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
50.55
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03189 | buthiobate |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u43_ligand_1_1.mol2 | 4u43 | 0.478261 | -6.03 | Nc1cnccc1 | 7 |
| 4dk5_ligand_1_1.mol2 | 4dk5 | 0.478261 | -5.87 | c1ccc(cn1)N | 7 |
| 4mhz_ligand_1_5.mol2 | 4mhz | 0.42 | -6.18 | N(=C\S)/c1ccccc1 | 9 |
| 4ypf_ligand_frag_0.mol2 | 4ypf | 0.415094 | -6.76 | c1c(cc2ccccc2n1)N | 11 |
| 4ypf_ligand.mol2 | 4ypf | 0.415094 | -6.76 | c1c(N)cc2ccccc2n1 | 12 |
685 ,
69
