IUPAC name
ethyl (3Z)-3,7-dimethyl-6-oxo-9-(phenylmethyl)-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate
SMILES
CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC
Compound class
Insecticide
Therapeutic area
Insecticide
Common name
alanycarb
IUPAC name
ethyl (3Z)-3,7-dimethyl-6-oxo-9-(phenylmethyl)-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate
SMILES
CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC
INCHI
InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3
FORMULA
C17H25N3O4S2
Common name
alanycarb
IUPAC name
ethyl (3Z)-3,7-dimethyl-6-oxo-9-(phenylmethyl)-5-oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oate
Molecular weight
399.528
clogP
1.999
clogS
-3.097
HBond Acceptor
6
HBond Donor
0
Total Polar Surface Area
122.04
Number of Rings
1
Rotatable Bond
13
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00100 | ethyl formate |
|
O(C=O)CC | 0.0244 |
| FDBF00190 | ethyl propanoate |
|
C(C)C(=O)OCC | 0.0086 |
| FDBF00913 | phenylmethanamine |
|
NCc1ccccc1 | 0.0086 |
| FDBF04547 | N-methylthiohydroxylamine |
|
SNC | 0.0007 |
| FDBF04551 | N-ethylthiohydroxylamine |
|
SNCC | 0.0007 |
| FDBF04555 | N-ethyl-N-methylthiohydroxylamine |
|
SN(C)CC | 0.0003 |
| FDBF04558 | N-benzyl-N-ethylthiohydroxylamine |
|
SN(Cc1ccccc1)CC | 0.0003 |
19 ,
2
