Home > Compound List > Compound details
13278-47-2 molecular structure
click picture or here to close

3-amino-1-(2,3-dimethylphenyl)thiourea

ChemBase ID: 230519
Molecular Formular: C9H13N3S
Molecular Mass: 195.28462
Monoisotopic Mass: 195.08301843
SMILES and InChIs

SMILES:
C(=S)(Nc1c(c(ccc1)C)C)NN
Canonical SMILES:
Cc1c(NC(=S)NN)cccc1C
InChI:
InChI=1S/C9H13N3S/c1-6-4-3-5-8(7(6)2)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
InChIKey:
DFWYQZYTNMMADI-UHFFFAOYSA-N

Cite this record

CBID:230519 http://www.chembase.cn/molecule-230519.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(2,3-dimethylphenyl)thiourea
IUPAC Traditional name
3-amino-1-(2,3-dimethylphenyl)thiourea
Synonyms
N-(2,3-dimethylphenyl)hydrazinecarbothioamide
CAS Number
13278-47-2
MDL Number
MFCD00041278
PubChem SID
164286429
PubChem CID
1810300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03707 external link Add to cart Please log in.
Data Source Data ID
PubChem 1810300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.480778  H Acceptors
H Donor LogD (pH = 5.5) 2.4912772 
LogD (pH = 7.4) 2.4941556  Log P 2.4976473 
Molar Refractivity 62.1551 cm3 Polarizability 22.850485 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
170 - 172°C expand Show data source
Hydrophobicity(logP)
1.207 expand Show data source
Purity
95% 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