Lutiram , CAS No.496-08-2

CAS: 496-08-2 Cat. No.: L668314 Formula: C₁₀H₁₆N₂S₄ Molecular Weight: 292.5

Synonyms

Lutiram|Dithiobis(pyrrolizinomethanethione)|Pyrrolidine-1-Carbothioic Dithioperoxyanhydride|DPTD|Disulfiram analog 2|Disulfide, bis(1-pyrrolidinylthiocarbonyl)|Pyrrolidine, 1,1'-(dithiodicarbonothioyl)bis-|pyrrolidine-1-carbothioylsulfanyl pyrrolidine-1-carbodithioate|Bis(pyrrolidinothioxomethyl) disulfide|Thiuram disulfide, di-1,4-butanediyl-|Thiuram disulfide, bis(tetramethylene)-|Di(1-pyrrolidinyl)dithioperoxyanhydride #|1,1'-(dithiodicarbonothioyl)bispyrrolidine|pyrollidine-1-carbothioic dithioperoxyanhydride

Storage

Room temperature

Specifications

Synonyms

Lutiram | Dithiobis(pyrrolizinomethanethione) | Pyrrolidine-1-Carbothioic Dithioperoxyanhydride | DPTD | Disulfiram analog 2 | Disulfide, bis(1-pyrrolidinylthiocarbonyl) | Pyrrolidine, 1,1'-(dithiodicarbonothioyl)bis- | pyrrolidine-1-carbothioylsulfanyl pyrrolidine-1-carbodithioate | Bis(pyrrolidinothioxomethyl) disulfide | Thiuram disulf Show more

Storage

Room temperature

Product Properties

ALogP

2.7

Names and Identifiers

Canonical Smiles

C1CCN(C1)C(=S)SSC(=S)N2CCCC2

IUPAC Name

pyrrolidine-1-carbothioylsulfanyl pyrrolidine-1-carbodithioate

InChIKey

KCGUGVQODCQMBI-UHFFFAOYSA-N

INCHI

1S/C10H16N2S4/c13-9(11-5-1-2-6-11)15-16-10(14)12-7-3-4-8-12/h1-8H2

Isomeric SMILES

C1CCN(C1)C(=S)SSC(=S)N2CCCC2

Molecular Weight

292.5

Reaxy-Rn

228436

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=228436&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Thiuram disulfides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Thiuram disulfides
• Alternative Parents: Pyrrolidines Organic disulfides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiuram disulfide - Pyrrolidine - Organic disulfide - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiuram disulfides. These are organic disulfides that have the general structural formula RN(R')C(=S)SSC(=S)N(R\")R\"', where R-R\"'=alkyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

MGLL Tchem Monoglyceride lipase (1 Activities)

Discover Target: MGLL

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FBP1 Tchem Fructose-1,6-bisphosphatase (1199 Activities)

Discover Target: FBP1

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MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)

Discover Target: MDM2

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K562 (73714 Activities)

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MCF7 (126967 Activities)

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T47D (39041 Activities)

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MDA-MB-231 (73002 Activities)

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MGLL Tchem Monoglyceride lipase (1909 Activities)

Discover Target: MGLL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Candida parapsilosis (8521 Activities)

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Trichomonas vaginalis (2376 Activities)

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Sporothrix schenckii (1580 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 292.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 292.02 Da
• Monoisotopic Mass: 292.02 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 496-08-2, the molecular formula is C10H16N2S4, and the molecular weight is 292.5 g/mol. InChIKey KCGUGVQODCQMBI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.