Home > Compound List > Compound details
10253-83-5 molecular structure
click picture or here to close

5-(phenylamino)-1,3,4-thiadiazole-2-thiol

ChemBase ID: 232234
Molecular Formular: C8H7N3S2
Molecular Mass: 209.29128
Monoisotopic Mass: 209.00813924
SMILES and InChIs

SMILES:
s1c(nnc1S)Nc1ccccc1
Canonical SMILES:
Sc1nnc(s1)Nc1ccccc1
InChI:
InChI=1S/C8H7N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
InChIKey:
BOJLJKMUGYYKCZ-UHFFFAOYSA-N

Cite this record

CBID:232234 http://www.chembase.cn/molecule-232234.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(phenylamino)-1,3,4-thiadiazole-2-thiol
IUPAC Traditional name
5-(phenylamino)-1,3,4-thiadiazole-2-thiol
Synonyms
5-Phenylamino-[1,3,4]thiadiazole-2-thiol
CAS Number
10253-83-5
MDL Number
MFCD00125876
PubChem SID
164288144
PubChem CID
707055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06433 external link Add to cart Please log in.
Data Source Data ID
PubChem 707055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.067193  H Acceptors
H Donor LogD (pH = 5.5) 2.6387563 
LogD (pH = 7.4) 2.18504  Log P 2.6499248 
Molar Refractivity 56.8318 cm3 Polarizability 21.057472 Å3
Polar Surface Area 37.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
160 - 162°C expand Show data source
Hydrophobicity(logP)
3.289 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