Mrv0541 02241204112D          

 19 19  0  0  0  0            999 V2000
   -1.9520   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1016

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)N(C(C)CC)C(=O)SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3

> <INCHI_KEY>
PHSUVQBHRAWOQD-UHFFFAOYSA-N

> <FORMULA>
C16H25NOS

> <MOLECULAR_WEIGHT>
279.441

> <EXACT_MASS>
279.165685117

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.26245055895518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(butan-2-yl)(benzylsulfanyl)formamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.003490348

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
84.22320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tiocarbazil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1016

> <NAME>
Tiocarbazil

> <CAS>
36756-79-3

> <SYNONYMS>
Carbamic acid, di-sec-butylthio-, S-benzyl ester; Caswell No. 082AA; Drepamon; N,n-di-sec-butyl-s-benzylthiocarbamate; S-(Phenylmethyl) bis(1-methylpropyl)carbamothioate; S-(Phenylmethyl) bis(1-methylpropyl)carbamothioate (9CI); S-benzyl di-sec-butylthiocarbamate; S-benzyl n,n-di-sec-butyl thiocarbamate; S-benzyl-n,n-di-sec-butyl thiocarbamate; S-benzyl-n,n-di-sec-butylthiocarbamate; S-Phenylmethyl-N,N-bis(1-methylpropyl)carbamothioate; Thiocarbazil; Tiocarbenil; Triocarbazil

> <TYPES>
Organic Compound; Amine; Ether; Carbamate; Herbicide; Synthetic Compound

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