Mrv1533004161508032D          

  7  6  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
   -0.0000    1.4289    0.0000 O   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
    0.8250    0.0000    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
    0.0000    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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004273

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)NC(N)=S

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)

> <INCHI_KEY>
IPCRBOOJBPETMF-UHFFFAOYSA-N

> <FORMULA>
C3H6N2OS

> <MOLECULAR_WEIGHT>
118.15

> <EXACT_MASS>
118.020083995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
11.27208274790177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetylthiourea

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.4853559716666665

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.792306513256122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.931545463487481

> <JCHEM_PKA_STRONGEST_BASIC>
-5.35408949124116

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
30.699400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-acetyl-2-thiourea

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Acetyl-2-thiourea

> <CAS>
591-08-2

$$$$