Mrv1572004191601072D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003963

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(O)=NC(S)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
HWGBHCRJGXAGEU-UHFFFAOYSA-N

> <FORMULA>
C5H6N2OS

> <MOLECULAR_WEIGHT>
142.18

> <EXACT_MASS>
142.020083995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.880917530953031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-sulfanylpyrimidin-4-ol

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2439910349999996

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232830523512487

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57256169714043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08737027647752393

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
37.56399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl thiouracil

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylthiouracil

> <CAS>
56-04-2

> <SYNONYMS>
6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one; 6-Methyl-2-sulfanylidene-1H-pyrimidin-4-one; 6-Methyl-2-thiouracil

$$$$