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65069-55-8 molecular structure
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(2H-1,3-benzodioxol-5-yl)thiourea

ChemBase ID: 52152
Molecular Formular: C8H8N2O2S
Molecular Mass: 196.22632
Monoisotopic Mass: 196.03064851
SMILES and InChIs

SMILES:
N(C(=S)N)c1cc2c(cc1)OCO2
Canonical SMILES:
NC(=S)Nc1ccc2c(c1)OCO2
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)
InChIKey:
FEDOVBDZDYIYDD-UHFFFAOYSA-N

Cite this record

CBID:52152 http://www.chembase.cn/molecule-52152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-5-yl)thiourea
IUPAC Traditional name
2H-1,3-benzodioxol-5-ylthiourea
Synonyms
1-(3,4-Methylenedioxyphenyl)-2-thiourea
2H-1,3-benzodioxol-5-ylthiourea
CAS Number
65069-55-8
MDL Number
MFCD00041216
PubChem SID
162056915
PubChem CID
1471599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1471599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.391258  H Acceptors
H Donor LogD (pH = 5.5) 1.3904607 
LogD (pH = 7.4) 1.3863257  Log P 1.3905137 
Molar Refractivity 53.3555 cm3 Polarizability 20.339458 Å3
Polar Surface Area 56.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197 - 199°C expand Show data source
198-200°C expand Show data source
Hydrophobicity(logP)
0.839 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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