Home > Compound List > Compound details
38985-70-5 molecular structure
click picture or here to close

3-amino-1-(4-nitrophenyl)thiourea

ChemBase ID: 52171
Molecular Formular: C7H8N4O2S
Molecular Mass: 212.22902
Monoisotopic Mass: 212.03679652
SMILES and InChIs

SMILES:
NNC(=S)Nc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
NNC(=S)Nc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-1-3-6(4-2-5)11(12)13/h1-4H,8H2,(H2,9,10,14)
InChIKey:
XUUZUFNGKWHTSA-UHFFFAOYSA-N

Cite this record

CBID:52171 http://www.chembase.cn/molecule-52171.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-1-(4-nitrophenyl)thiourea
IUPAC Traditional name
3-amino-1-(4-nitrophenyl)thiourea
Synonyms
4-(4-Nitrophenyl)-3-thiosemicarbazide
CAS Number
38985-70-5
MDL Number
MFCD00041297
PubChem SID
162056934
PubChem CID
5170924

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056784 external link Add to cart Please log in.
Data Source Data ID
PubChem 5170924 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.371657  H Acceptors
H Donor LogD (pH = 5.5) 1.404406 
LogD (pH = 7.4) 1.406328  Log P 1.4107888 
Molar Refractivity 59.3974 cm3 Polarizability 21.182516 Å3
Polar Surface Area 95.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
184-185°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