Mrv0541 02231216032D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02234

> <DATABASE_NAME>
drugbank

> <SMILES>
CCSC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)

> <INCHI_KEY>
VFIZBHJTOHUOEK-UHFFFAOYSA-N

> <FORMULA>
C3H8N2S

> <MOLECULAR_WEIGHT>
104.174

> <EXACT_MASS>
104.040818956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997436320882503

> <JCHEM_AVERAGE_POLARIZABILITY>
10.963902662736274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6664904853333334

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.591024980710396

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
39.777100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02234

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01944; EXPT02886; DB02539

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Ethylisothiourea

> <SYNONYMS>
2-Ethyl-2-thiopseudourea; CARBAMIMIDOTHIOIC ACID, ETHYL ESTER; Ethyron; Etiron; S-ETHYLISOTHIOURONIUM

> <SALTS>
S-Ethyl isothiouronium bromide; S-ethylisothiouronium diethyl phosphate

$$$$