N-(4-methoxyphenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide - ≥98% , CAS No.431892-81-8

CAS: 431892-81-8 Cat. No.: N1005018 Molecular Weight: 328.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=CC=CC=N3
• IUPAC Name: N-(4-methoxyphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
• InChIKey: CABGTKGMPVWNTL-UHFFFAOYSA-N
• INCHI: 1S/C17H20N4OS/c1-22-15-7-5-14(6-8-15)19-17(23)21-12-10-20(11-13-21)16-4-2-3-9-18-16/h2-9H,10-13H2,1H3,(H,19,23)
• Molecular Weight: 328.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines N-phenylthioureas Methoxyanilines Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - N-phenylthiourea - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Dialkylarylamine - Methoxybenzene - Alkyl aryl ether - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Thiourea - Azacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Chemical and Physical Properties

• Molecular Weight: 328.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 328.136 Da
• Monoisotopic Mass: 328.136 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 379.000
• 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