Common name
S-ethyl N-methylcarbamothioate
IUPAC name
S-ethyl N-methylcarbamothioate
SMILES
C(C)SC(=O)NC
Common name
S-ethyl N-methylcarbamothioate
IUPAC name
S-ethyl N-methylcarbamothioate
SMILES
C(C)SC(=O)NC
INCHI
InChI=1S/C4H9NOS/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)
FORMULA
C4H9NOS
Common name
S-ethyl N-methylcarbamothioate
IUPAC name
S-ethyl N-methylcarbamothioate
Molecular weight
119.185
clogP
0.214
clogS
-1.120
Frequency
0.0010
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
54.4
Number of Rings
0
Rotatable Bond
2
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fq6_ligand_3_299.mol2 | 1fq6 | 0.727273 | -5.57 | C(SCC)NC=O | 7 |
| 1epq_ligand_3_370.mol2 | 1epq | 0.727273 | -5.51 | C(=O)NCSCC | 7 |
| 1fq6_ligand_4_494.mol2 | 1fq6 | 0.571429 | -5.74 | C(SCC)NC(=O)C | 8 |
| 1epq_ligand_4_279.mol2 | 1epq | 0.571429 | -5.68 | C(=O)(NCSCC)C | 8 |
| 2ha7_ligand_2_7.mol2 | 2ha7 | 0.526316 | -5.43 | C(=O)SCC | 5 |
| 1hpx_ligand_frag_8.mol2 | 1hpx | 0.484848 | -5.69 | C(=O)N1CCSC1 | 7 |
| 2ha5_ligand_2_2.mol2 | 2ha5 | 0.47619 | -5.93 | CCSC(=O)C | 6 |
115 ,
12
