Common name
N,N-dimethylthiophen-2-amine
IUPAC name
N,N-dimethylthiophen-2-amine
SMILES
s1c(ccc1)N(C)C
Common name
N,N-dimethylthiophen-2-amine
IUPAC name
N,N-dimethylthiophen-2-amine
SMILES
s1c(ccc1)N(C)C
INCHI
InChI=1S/C6H9NS/c1-7(2)6-4-3-5-8-6/h3-5H,1-2H3
FORMULA
C6H9NS
Common name
N,N-dimethylthiophen-2-amine
IUPAC name
N,N-dimethylthiophen-2-amine
Molecular weight
127.207
clogP
2.059
clogS
-1.282
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
31.48
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00180 | Raltitrexed |
|
Antineoplastic Agents; Antimetabolites; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues; | For the treatment of malignant neoplasm of colon and rectum. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bml_ligand_frag_3.mol2 | 5bml | 0.756757 | -5.95 | C(=O)Nc1cccs1 | 8 |
| 5bml_ligand_1_2.mol2 | 5bml | 0.608696 | -6.16 | CC(=O)Nc1cccs1 | 9 |
| 3g1m_ligand_frag_0.mol2 | 3g1m | 0.464286 | -6.08 | c1ccsc1 | 5 |
| 1ajq_ligand_frag_0.mol2 | 1ajq | 0.464286 | -6.00 | s1cccc1 | 5 |
| 3fun_ligand_frag_2.mol2 | 3fun | 0.464286 | -5.99 | c1cscc1 | 5 |
| 1dth_ligand_frag_11.mol2 | 1dth | 0.464286 | -5.98 | c1cccs1 | 5 |
| 3fu6_ligand_frag_1.mol2 | 3fu6 | 0.464286 | -5.92 | c1cccs1 | 5 |
110 ,
12
