Propyl diethylcarbamo(dithioperoxo)thioate

ID: ALA4229120

Chembl Id: CHEMBL4229120

PubChem CID: 145989273

Max Phase: Preclinical

Molecular Formula: C8H17NS3

Molecular Weight: 223.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCSSC(=S)N(CC)CC

Standard InChI:  InChI=1S/C8H17NS3/c1-4-7-11-12-8(10)9(5-2)6-3/h4-7H2,1-3H3

Standard InChI Key:  TXEMAQVLGDXYKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4229120

   ---

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: 223.43

Molecular Weight (Monoisotopic): 223.0523

AlogP: 3.40

#Rotatable Bonds: 5

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: 3.61

CX LogD: 3.61

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.40

Np Likeness Score: -0.82

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