sodium dimethyldithiocarbamate

ID: ALA569460

Chembl Id: CHEMBL569460

Cas Number: 128-04-1

PubChem CID: 560256

Product Number: S161325

Max Phase: Preclinical

Molecular Formula: C3H6NNaS2

Molecular Weight: 121.23

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Sodium Dimethylcarbamodithioate | Sodium Dimethyldithiocarbamate | Sodium dimethyldithiocarbamate|128-04-1|Dimethyldithiocarbamic acid sodium salt|Sodium dimethylcarbamodithioate|Sodium dimethyl dithiocarbamate|Sanceler S|Wing Stop B|Diaprosim AB 13|Aceto SDD 40|Carbamodithioic acid, dimethyl-, sodium salt|Dibam|Methyl namate|Thiostop N|Vulnopol NM|Alcobam NM|Dibam A|Sodium N,N-dimethyldithiocarbamate|Sharstop 204|Brogdex 555|DMDK|SDDC|Sta-fresh 615|Steriseal liquid #40|769GO8W6QQ|DTXSID6027050|Show More⌵

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

Standard InChI:  InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1

Standard InChI Key:  VMSRVIHUFHQIAL-UHFFFAOYSA-M

Molecule Features

Natural Product: Yes

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: 121.23

Molecular Weight (Monoisotopic): 121.0020

AlogP: 0.76

#Rotatable Bonds: ┄

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: 2.01

CX Basic pKa: ┄

CX LogP: 1.29

CX LogD: 0.15

Aromatic Rings: ┄

Heavy Atoms: 6

QED Weighted: 0.37

Np Likeness Score: -1.26

References

1. Horita Y, Takii T, Chiba T, Kuroishi R, Maeda Y, Kurono Y, Inagaki E, Nishimura K, Yamamoto Y, Abe C, Mori M, Onozaki K..  (2009)  Synthesis of new sugar derivatives and evaluation of their antibacterial activities against Mycobacterium tuberculosis.,  19  (22): [PMID:19828313] [10.1016/j.bmcl.2009.09.095]

2. Horita Y, Takii T, Kuroishi R, Chiba T, Ogawa K, Kremer L, Sato Y, Lee Y, Hasegawa T, Onozaki K..  (2011)  Synthesis and evaluation of anti-tubercular activity of new dithiocarbamate sugar derivatives.,  21  (3): [PMID:21232949] [10.1016/j.bmcl.2010.12.084]

3. PubChem BioAssay data set, 

4. 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]

5. 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]

6. PubChem BioAssay data set, 

7. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays