4,4'-Thiodianiline - analytical standard , CAS No.139-65-1

CAS: 139-65-1 Cat. No.: D101165 Summenformel: C₁₂H₁₂N₂S Molekulargewicht: 216.3 Beilstein Registry Number: 1875513 EG-Nummer: 205-370-9

QUALITÄT & REINHEIT Analytical standard

Synonyms

4,4'-THIOBISBENZENAMINE|4,4'-Diamino diphenyl sulfide|4,4'-Diaminodiphenylsulfide|4-[(4-aminophenyl)sulfanyl]aniline|4,4/'-Thiodianiline|Aniline,4'-thiodi-|p,p'-Diaminodiphenyl sulphide|4,4'-Thiobis(aniline)|4-aminophenylsulfide|Bis(p-aminophenyl) sulfide|4,4'-Thioaniline|Bis(4-aminophenyl)sulphide|para,para'-Thiodianiline|Di(para-aminophenyl) sulphide|4,4'-Thiobis[aniline]|4,4'-THIODIANILINE [IARC]|Sulfide, bis(p-aminophenyl)|4-[(4-Aminophenyl)sulfanyl]phenylamine #|4,4'-Thiodianiline|4,4'-thio-dianiline|4,4-thiodianiline|4,4'-Diaminodiphenyl sulfide|Thiodi-p-phenylenediamine|4-[(4-aminophenyl)thio]aniline|p,p'-Thiodianiline|p,p-Thiodianiline|Sulfide, diphenyl, 4,4'-diamino-|Thioaniline|4-Aminophenyl Sulfide|Aniline, 4,4'-thiodi-|para,para'-Diaminodiphenyl sulphide|Bis(para-aminophenyl)sulphide|4,4'-sulfanediyldianiline|Thiodi-para-phenylenediamine|4-Aminophenylthioether|Benzenamine, 4,4'-thiobis-|Bis(4-aminophenyl) sulfide|4,4-Diaminodiphenyl sulphide|4,4'-Diaminophenyl sulfide|Bis(p-aminophenyl)sulfide|Bis(p-aminophenyl)sulphide|4-(4-aminophenyl)sulfanylaniline|4,4'-THIODIANILINE [HSDB]|Di(p-aminophenyl) sulfide|4,4 inverted exclamation mark -Thiodianiline|4,4'-Diaminodiphenylsulphide|Benzenamine,4'-thiobis-|p,p'-Diaminodiphenyl sulfide

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

4,4'-THIOBISBENZENAMINE | 4,4'-Diamino diphenyl sulfide | 4,4'-Diaminodiphenylsulfide | 4-[(4-aminophenyl)sulfanyl]aniline | 4,4/'-Thiodianiline | Aniline,4'-thiodi- | p,p'-Diaminodiphenyl sulphide | 4,4'-Thiobis(aniline) | 4-aminophenylsulfide | Bis(p-aminophenyl) sulfide | 4,4'-Thioaniline | Bis(4-aminophenyl)sulphide | para,para'-Thiod Show more

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

Pubchem Sid

528759405

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528759405

Kanonisches Lächeln

C1=CC(=CC=C1N)SC2=CC=C(C=C2)N

IUPAC Name

4-(4-aminophenyl)sulfanylaniline

InChIKey

ICNFHJVPAJKPHW-UHFFFAOYSA-N

INCHI

1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

Isomere SMILES

C1=CC(=CC=C1N)SC2=CC=C(C=C2)N

WGK Deutschland

3

RTECS

BY9625000

Molekulargewicht

216.3

Beilstein

1875513

Reaxy-Rn

1875513

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1875513&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Sulfenyl compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Aniline or substituted anilines - Thiophenol ether - Benzenoid - Monocyclic benzene moiety - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• External Descriptors: substituted aniline

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

Zugehörige Ziele (menschlich)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)

Discover Target: RACGAP1

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

Zugehörige Ziele (nicht menschlich)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 105-107°C
• Molekulargewicht: 216.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.072 Da
• Monoisotopic Mass: 216.072 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 162.000
• 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