Mrv2304 09272318462D          

  7  5  0  0  0  0            999 V2000
   -1.5617   -0.1190    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  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
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003452

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.CCSC(N)=N

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

> <INCHI_KEY>
SWXXKWPYNMZFTE-UHFFFAOYSA-N

> <FORMULA>
C3H9BrN2S

> <MOLECULAR_WEIGHT>
185.08

> <EXACT_MASS>
183.966982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000000285765

> <JCHEM_AVERAGE_POLARIZABILITY>
10.963902662736274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(ethylsulfanyl)methanimidamide hydrobromide

> <JCHEM_LOGP>
0.6664904853333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.991024980710213

> <JCHEM_POLAR_SURFACE_AREA>
49.870000000000005

> <JCHEM_REFRACTIVITY>
39.777100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
carbamimidothioic acid, ethyl ester, monohydrobromide (9CI)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003452

> <NAME>
S-Ethyl isothiouronium bromide

> <DRUG_DRUGBANK_ID>
DB02234

> <DRUG_NAME>
S-Ethylisothiourea

> <CAS_NUMBER>
1071-37-0

> <UNII>
T9389OA11M

$$$$