Mrv1652306031606032D          

 12 11  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  CHG  1  12  -1
M  END
> <DATABASE_ID>
CHEM042651

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN(CCCC)C([S-])=S

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NS2/c1-3-5-7-10(9(11)12)8-6-4-2/h3-8H2,1-2H3,(H,11,12)/p-1

> <INCHI_KEY>
SZRLKIKBPASKQH-UHFFFAOYSA-M

> <FORMULA>
C9H18NS2

> <MOLECULAR_WEIGHT>
204.37

> <EXACT_MASS>
204.088615512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.228070690751345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(dibutylcarbamothioyl)sulfanide

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.9416428499999996

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998506746994558

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
64.00789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(dibutylcarbamothioyl)sulfanide

> <JCHEM_VEBER_RULE>
1

> <NAME>
(dibutylcarbamothioyl)sulfanide

> <CAS>
22296-18-0

$$$$