609
  Mrv0541 02231214482D          

 11 11  0  0  0  0            999 V2000
    2.3644    1.6005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00609

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethionamide

> <SYNONYMS>
Ethinamide; Ethionamid prothionamid; Ethionamidum [INN-Latin]; Ethioniamide; Ethylisothiamide; Ethyonomide; Etionamid; Etionamida [INN-Spanish]; Etionamide [DCIT]; Etioniamid

> <BRANDS>
Aethionamidum; Aetina; Aetiva; Amidazin; Amidazine; Atina; Bayer 5312; Ethimide; Ethina; Etimid; Etiocidan; Etionid; Etionizin; Etionizina; Etionizine; Fatoliamid; Iridocin; Iridozin; Isothin; Isotiamida; Itiocide; Nicotion; Nisotin; Nizotin; Rigenicid; Sertinon; Teberus; Thianid; Thianide; Thioamide; Thiomid; Thioniden; Tianid; Tio-Mid; Tiomid; Trecator; Trecator-SC; Trekator; Trescatyl; Trescazide; Tubenamide; Tubermin; Tuberoid; Tuberoson

> <CHEMICAL_FORMULA>
C8H10N2S

> <MOLECULAR_WEIGHT>
166.243

> <EXACT_MASS>
166.05646902

> <IUPAC_NAME>
2-ethylpyridine-4-carbothioamide

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <INCHI_KEY>
InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N

> <SMILES>
CCC1=NC=CC(=C1)C(N)=S

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.33

> <ALOGPS_LOGS>
-2.3

> <JCHEM_POLARIZABILITY>
17.99

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
50.19

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

$$$$