2-[(3,4-dimethoxyphenyl)acetyl]-N-methylhydrazinecarbothioamide , CAS No.329779-69-3

CAS: 329779-69-3 Cat. No.: D1305496 Molecular Weight: 283.35 PubChem CID: 849678

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CNC(=S)NNC(=O)CC1=CC(=C(C=C1)OC)OC
• IUPAC Name: 1-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylthiourea
• InChIKey: BWNFLOFDBUIEQC-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O3S/c1-13-12(19)15-14-11(16)7-8-4-5-9(17-2)10(6-8)18-3/h4-6H,7H2,1-3H3,(H,14,16)(H2,13,15,19)
• Isomeric SMILES: CNC(=S)NNC(=O)CC1=CC(=C(C=C1)OC)OC
• PubChem CID: 849678
• Molecular Weight: 283.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenylacetamides Phenoxy compounds Anisoles Alkyl aryl ethers Thiosemicarbazides Carboxylic acid hydrazides Organosulfur compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Thiosemicarbazide - Carboxylic acid hydrazide - Ether - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

Chemical and Physical Properties

• Molecular Weight: 283.350 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 283.099 Da
• Monoisotopic Mass: 283.099 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 315.000
• 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