Morpholinecarbamodithioate Sodium Salt

ID: ALA2023727

Chembl Id: CHEMBL2023727

Cas Number: 873-58-5

PubChem CID: 10932133

Max Phase: Preclinical

Molecular Formula: C5H8NNaOS2

Molecular Weight: 163.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Morpholinecarbamodithioate Sodium Salt | Sodium Morpholine-4-Carbodithioate | Sodium morpholine-4-carbodithioate|873-58-5|sodium;morpholine-4-carbodithioate|Sodium morpholine-4-dithiocarbamate|Sodium morpholinecarbodithioate|4-Morpholinecarbodithioic acid, sodium salt|Sodium morpholinedithiocarbamate|Sodium morpholinodithiocarbamate|Sodium 4-morpholinecarbodithioate|Sodium morpholine-N-carbodithionate|Sodium morpholine-4-dithiocarboxylate|Morpholine-4-dithiocarbamic acid, sodium salt|CHEMBL20237Show More⌵

Canonical SMILES:  S=C([S-])N1CCOCC1.[Na+]

Standard InChI:  InChI=1S/C5H9NOS2.Na/c8-5(9)6-1-3-7-4-2-6;/h1-4H2,(H,8,9);/q;+1/p-1

Standard InChI Key:  DVHOMPKWTYENNE-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: 163.27

Molecular Weight (Monoisotopic): 163.0126

AlogP: 0.53

#Rotatable Bonds: ┄

Polar Surface Area: 12.47

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.99

CX Basic pKa: ┄

CX LogP: 1.08

CX LogD: -0.07

Aromatic Rings: ┄

Heavy Atoms: 9

QED Weighted: 0.41

Np Likeness Score: -1.56

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]

3. Wang MM, Chu WC, Yang Y, Yang QQ, Qin SS, Zhang E..  (2018)  Dithiocarbamates: Efficient metallo-β-lactamase inhibitors with good antibacterial activity when combined with meropenem.,  28  (21): [PMID:30262427] [10.1016/j.bmcl.2018.09.028]

Source

Source(1):

• Scientific Literature