2-Phenethyl-isothiourea , CAS No.P668272

CAS: P668272 Cat. No.: P668272 Formula: C₉H₁₂N₂S Peso molecolare: 180.27 PubChem CID: 410658

Synonyms

2-Phenethyl-isothiourea | CBDivE_002211 | BDBM50271831 | AKOS009144654

Storage

Room temperature

Specifications

Sinonimi

2-Phenethyl-isothiourea | CBDivE_002211 | BDBM50271831 | AKOS009144654

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

2.1

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)CCSC(=N)N

IUPAC Name

2-phenylethyl carbamimidothioate

InChIKey

BQDZMSRPNHLCMX-UHFFFAOYSA-N

INCHI

1S/C9H12N2S/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11)

Isomeri SMILES

C1=CC=C(C=C1)CCSC(=N)N

PubChem CID

410658

Peso molecolare

180.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isothioureas Sulfenyl compounds Carboximidamides Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Isothiourea - Sulfenyl compound - Carboximidamide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Obiettivi associati (umani)

NOS1 Tchem Nitric oxide synthase, brain (1 Activities)

Discover Target: NOS1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 180.270 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 180.072 Da
• Monoisotopic Mass: 180.072 Da
• Topological Polar Surface Area: 75.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is P668272, the molecular formula is C9H12N2S, and the molecular weight is 180.27 g/mol. InChIKey BQDZMSRPNHLCMX-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.