IUPAC name
butyl [4-(1,1-dimethylethyl)phenyl]methyl N-3-pyridinylcarbonimidodithioate
SMILES
CCCCSC(=Nc1cccnc1)SCc1ccc(cc1)C(C)(C)C
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
buthiobate
IUPAC name
butyl [4-(1,1-dimethylethyl)phenyl]methyl N-3-pyridinylcarbonimidodithioate
SMILES
CCCCSC(=Nc1cccnc1)SCc1ccc(cc1)C(C)(C)C
INCHI
InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3
FORMULA
C21H28N2S2
Common name
buthiobate
IUPAC name
butyl [4-(1,1-dimethylethyl)phenyl]methyl N-3-pyridinylcarbonimidodithioate
Molecular weight
372.590
clogP
6.581
clogS
-6.806
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
75.85
Number of Rings
2
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF01018 | phenylmethanethiol |
|
SCc1ccccc1 | 0.0034 |
| FDBF06830 | methyl methanimidothioate |
|
CSC=N | 0.0007 |
| FDBF06831 | methyl (E)-N-(pyridin-3-yl)methanimidothioate |
|
CSC=Nc1cccnc1 | 0.0003 |
| FDBF06832 | ethyl methanimidothioate |
|
CCSC=N | 0.0003 |
| FDBF06833 | ethyl (E)-N-(pyridin-3-yl)methanimidothioate |
|
c1(cnccc1)/N=C/SCC | 0.0003 |
11 ,
2
