Diisobutylcarbodithioic acid sodium salt

ID: ALA2023719

Chembl Id: CHEMBL2023719

Cas Number: 2219-18-3

PubChem CID: 23666732

Max Phase: Preclinical

Molecular Formula: C9H18NNaS2

Molecular Weight: 205.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Diisobutylcarbodithioic Acid Sodium Salt | Sodium Diisobutylcarbamodithioate | Sodium diisobutyldithiocarbamate|2219-18-3|Carbamodithioic acid, N,N-bis(2-methylpropyl)-, sodium salt (1:1)|sodium diisobutylcarbamodithioate|CHEMBL2023719|EINECS 218-726-3|diisobutylcarbamodithioic acid|SCHEMBL701535|sodium di-i-butyldithiocarbamate|Carbamodithioic acid, bis(2-methylpropyl)-, sodium salt|DTXSID20883812|AKOS016036554|Diisobutylcarbodithioic Acid Sodium Salt|NS00048916

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

Standard InChI:  InChI=1S/C9H19NS2.Na/c1-7(2)5-10(9(11)12)6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,11,12);/q;+1/p-1

Standard InChI Key:  IUAIJFLWVIJYQA-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: 205.39

Molecular Weight (Monoisotopic): 205.0959

AlogP: 2.82

#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: 3.78

CX LogD: 2.64

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.56

Np Likeness Score: -1.05

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