389
  Mrv0541 02231214382D          

 12 12  0  0  0  0            999 V2000
    4.5311    0.4990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016605

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)N1C=CN(C)C1=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3

> <INCHI_KEY>
CFOYWRHIYXMDOT-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O2S

> <MOLECULAR_WEIGHT>
186.232

> <EXACT_MASS>
186.046298264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.706131643135368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.3485111993333334

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
49.170300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbimazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbimazole

> <CAS>
22232-54-8

> <SYNONYMS>
ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate

$$$$