Common name
3-methyl-1H-imidazole-2-thione
IUPAC name
3-methyl-1H-imidazole-2-thione
SMILES
S=c1n(cc[nH]1)C
Common name
3-methyl-1H-imidazole-2-thione
IUPAC name
3-methyl-1H-imidazole-2-thione
SMILES
S=c1n(cc[nH]1)C
INCHI
InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
FORMULA
C4H6N2S
Common name
3-methyl-1H-imidazole-2-thione
IUPAC name
3-methyl-1H-imidazole-2-thione
Molecular weight
114.169
clogP
-1.579
clogS
-0.052
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
44.12
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00627 | Methimazole |
|
Antithyroid Agents; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Thyroid Therapy; Sulfur-Containing Imidazole Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of hyperthyroidism, goiter, Graves disease and psoriasis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ahu_ligand_2_35.mol2 | 5ahu | 0.758621 | -5.69 | CN1C=CN(C1)C | 7 |
| 5ahu_ligand_3_100.mol2 | 5ahu | 0.594595 | -6.02 | CN1C=CN(C1)CC | 8 |
| 5ahu_ligand_3_110.mol2 | 5ahu | 0.594595 | -5.93 | C(N1C=CN(C1)C)C | 8 |
101 ,
11
