Home > Compound List > Compound details
206761-70-8 molecular structure
click picture or here to close

3-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)thiourea

ChemBase ID: 52150
Molecular Formular: C9H11N3O2S
Molecular Mass: 225.26754
Monoisotopic Mass: 225.05719761
SMILES and InChIs

SMILES:
NNC(=S)NCc1cc2c(cc1)OCO2
Canonical SMILES:
NNC(=S)NCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H11N3O2S/c10-12-9(15)11-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5,10H2,(H2,11,12,15)
InChIKey:
QDNGFJROOVPDTK-UHFFFAOYSA-N

Cite this record

CBID:52150 http://www.chembase.cn/molecule-52150.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)thiourea
IUPAC Traditional name
3-amino-1-(2H-1,3-benzodioxol-5-ylmethyl)thiourea
Synonyms
4-(3,4-Methylenedioxybenzyl)-3-thiosemicarbazide
CAS Number
206761-70-8
MDL Number
MFCD00060506
PubChem SID
162056913
PubChem CID
1810732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056762 external link Add to cart Please log in.
Data Source Data ID
PubChem 1810732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.889738  H Acceptors
H Donor LogD (pH = 5.5) 0.7913491 
LogD (pH = 7.4) 0.8008204  Log P 0.80094266 
Molar Refractivity 60.8938 cm3 Polarizability 23.612474 Å3
Polar Surface Area 68.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
158-160°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle