Bis[1,3-S-(N,N-diethyldithiocarbamoyl)]-1,3-dideoxyglycerol

ID: ALA2270083

PubChem CID: 76312421

Max Phase: Preclinical

Molecular Formula: C9H18N2OS4

Molecular Weight: 298.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=S)SCC(O)CSC(N)=S

Standard InChI:  InChI=1S/C9H18N2OS4/c1-3-11(4-2)9(14)16-6-7(12)5-15-8(10)13/h7,12H,3-6H2,1-2H3,(H2,10,13)

Standard InChI Key:  VSSBGMSTUYNMHO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.5234   -3.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353   -3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -3.5164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353   -2.2865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157   -2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2353   -4.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589   -3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708   -3.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -3.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -4.7504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -5.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945   -5.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708   -5.9804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  5  7  1  0
  6  8  1  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270083

   (3-carbamothioylsulfanyl-2-hydroxypropyl) N,N-diethylcarbamodithioate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 298.52

Molecular Weight (Monoisotopic): 298.0302

AlogP: 1.68

#Rotatable Bonds: 6

Polar Surface Area: 49.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.99

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: 2.38

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: -0.61

References

1. Rafin C, Veignie E, Sancholle M, Postel D, Len C, Villa P, Ronco G..  (2000)  Synthesis and antifungal activity of novel bisdithiocarbamate derivatives of carbohydrates against Fusarium oxysporum f. sp. lini.,  48  (11): [PMID:11087473] [10.1021/jf0003698]

Source

Source(1):

• Scientific Literature