Ethylbutylcarbamodithioate sodium salt

ID: ALA2023723

Chembl Id: CHEMBL2023723

PubChem CID: 70696148

Max Phase: Preclinical

Molecular Formula: C7H14NNaS2

Molecular Weight: 177.34

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ethylbutylcarbamodithioate Sodium Salt | Sodium Butyl(Ethyl)Carbamodithioate | CHEMBL2023723|butyl(ethyl)carbamodithioic acid|SCHEMBL14843897|Sodium Butyl(Ethyl)Carbamodithioate|Ethylbutylcarbamodithioate Sodium Salt

Canonical SMILES:  CCCCN(CC)C(=S)[S-].[Na+]

Standard InChI:  InChI=1S/C7H15NS2.Na/c1-3-5-6-8(4-2)7(9)10;/h3-6H2,1-2H3,(H,9,10);/q;+1/p-1

Standard InChI Key:  NHBMSIXRMVWGJD-UHFFFAOYSA-M

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: 177.34

Molecular Weight (Monoisotopic): 177.0646

AlogP: 2.32

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.00

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 1.83

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.52

Np Likeness Score: -1.50

References

1. Carta F, Aggarwal M, Maresca A, Scozzafava A, McKenna R, Masini E, Supuran CT..  (2012)  Dithiocarbamates strongly inhibit carbonic anhydrases and show antiglaucoma action in vivo.,  55  (4): [PMID:22276570] [10.1021/jm300031j]

2. Syrjänen L, Tolvanen ME, Hilvo M, Vullo D, Carta F, Supuran CT, Parkkila S..  (2013)  Characterization, bioinformatic analysis and dithiocarbamate inhibition studies of two new α-carbonic anhydrases, CAH1 and CAH2, from the fruit fly Drosophila melanogaster.,  21  (6): [PMID:22989910] [10.1016/j.bmc.2012.08.046]

Source

Source(1):

• Scientific Literature