Methyl diethylcarbamo(dithioperoxo)thioate

ID: ALA4227735

Chembl Id: CHEMBL4227735

Cas Number: 22158-12-9

PubChem CID: 193582

Max Phase: Preclinical

Molecular Formula: C6H13NS3

Molecular Weight: 195.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=S)SSC

Standard InChI:  InChI=1S/C6H13NS3/c1-4-7(5-2)6(8)10-9-3/h4-5H2,1-3H3

Standard InChI Key:  KDSKYZOAVKDCNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227735

   Diethyldithiocarbamic acid methanethiol

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: 195.38

Molecular Weight (Monoisotopic): 195.0210

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.50

Np Likeness Score: -1.01

References

1. Sheppard JG, Frazier KR, Saralkar P, Hossain MF, Geldenhuys WJ, Long TE..  (2018)  Disulfiram-based disulfides as narrow-spectrum antibacterial agents.,  28  (8): [PMID:29571571] [10.1016/j.bmcl.2018.03.023]

Source

Source(1):

• Scientific Literature