1-S-(N,N-Diethyldithiocarbamoyl)-DL-glycerol

ID: ALA2270086

Cas Number: 90886-62-7

PubChem CID: 14627204

Max Phase: Preclinical

Molecular Formula: C8H17NO2S2

Molecular Weight: 223.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H17NO2S2/c1-3-9(4-2)8(12)13-6-7(11)5-10/h7,10-11H,3-6H2,1-2H3

Standard InChI Key:  MHFXKFAEAMZJDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.1284  -18.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403  -17.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521  -18.1433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403  -16.9134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207  -17.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284  -18.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207  -16.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403  -19.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639  -17.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758  -18.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876  -17.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758  -18.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876  -19.3773    0.0000 O   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
M  END

Alternative Forms

1. Parent:

   

   ALA2270086

   2,3-Dihydroxypropyl 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: 223.36

Molecular Weight (Monoisotopic): 223.0701

AlogP: 0.70

#Rotatable Bonds: 5

Polar Surface Area: 43.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.67

Np Likeness Score: -0.57

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