CAS 65069-55-8

N-1,3-Benzodioxol-5-ylthiourea

Description:

N-1,3-Benzodioxol-5-ylthiourea, with the CAS number 65069-55-8, is a chemical compound characterized by its unique structure, which includes a benzodioxole moiety and a thiourea functional group. This compound typically exhibits properties associated with both aromatic and heterocyclic compounds, contributing to its potential biological activity. It is often studied for its role in medicinal chemistry, particularly for its potential as an antitumor or antimicrobial agent. The presence of the thiourea group can enhance its reactivity and interaction with biological targets. Additionally, the benzodioxole structure may impart specific electronic properties, influencing its solubility and stability in various solvents. As with many organic compounds, its behavior can be affected by environmental factors such as pH and temperature. Safety data should be consulted for handling and storage, as compounds of this nature may pose health risks if not managed properly. Overall, N-1,3-Benzodioxol-5-ylthiourea represents a compound of interest in both synthetic and applied chemistry contexts.

Formula: C₈H₈N₂O₂S

InChI: InChI=1S/C8H8N2O2S/c9-8(13)10-5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H3,9,10,13)

InChI key: InChIKey=FEDOVBDZDYIYDD-UHFFFAOYSA-N

SMILES: N(C(N)=S)C=1C=C2C(=CC1)OCO2

Synonyms:

• (1,3-Dioxaindan-5-yl)thiourea
• (2H-1,3-Benzodioxol-5-yl)thiourea
• 1,3-Benzodioxol-5-ylthiourea
• 1-(1,3-Benzodioxol-5-Yl)Thiourea
• 1-(Benzo[d][1,3]dioxol-5-yl)thiourea
• 3,4-Methylenedioxyphenylthiourea
• N-(1,3-Benzodioxol-5-yl)thiourea
• N-1,3-Benzodioxol-5-ylthiourea
• Thiourea, 1,3-benzodioxol-5-yl-
• Thiourea, N-1,3-benzodioxol-5-yl-

1-(Benzo[d][1,3]dioxol-5-yl)thiourea

CAS: 65069-55-8

Formula: C₈H₈N₂O₂S

Color and Shape: Solid

Molecular weight: 196.2263

Ref: IN-DA00EDQO

1-(3,4-Methylenedioxyphenyl)-2-thiourea

CAS: 65069-55-8

1-(3,4-Methylenedioxyphenyl)-2-thiourea

Molecular weight: 196.22632g/mol

Ref: 54-OR1020817

1-(3,4-Methylenedioxyphenyl)-2-thiourea

CAS: 65069-55-8

Formula: C₈H₈N₂O₂S

Color and Shape: Solid

Molecular weight: 196.22

Ref: 10-F018842

1-(Benzo[d][1,3]dioxol-5-yl)thiourea

CAS: 65069-55-8

1-(Benzo[d][1,3]dioxol-5-yl)thiourea is a molecule that belongs to the class of heterocycles. The molecular geometry of this compound has been calculated at the density functional theory level using the B3LYP hybrid functional. The hyperpolarizability of 1-(benzo[d][1,3]dioxol-5-yl)thiourea has been calculated by using the polarizability and frequency parameters in conjunction with the frequency spectrum. The optimum values for these parameters have been determined from an analysis of the electronic structure and density theory.

Formula: C₈H₈N₂O₂S

Purity: Min. 95%

Molecular weight: 196.23 g/mol

Ref: 3D-QCA06955